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1-PHENYL-4,5,6,7-TETRAHYDRO-1H-BENZIMIDAZOLE-2-THIOL structure

1-PHENYL-4,5,6,7-TETRAHYDRO-1H-BENZIMIDAZOLE-2-THIOL structure

1-PHENYL-4,5,6,7-TETRAHYDRO-1H-BENZIMIDAZOLE-2-THIOL

: Iupac Name：3-phenyl-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione; CAS No.: 72324-66-4; Molecular Weight：230.329; Modify Date.: 2022-10-27 07:32

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1. Names and Identifiers

: 1.1 Name; 1-PHENYL-4,5,6,7-TETRAHYDRO-1H-BENZIMIDAZOLE-2-THIOL; 1.2 Synonyms; 1-Phenyl-1,3,4,5,6,7-hexahydro-2H-benzimidazole-2-thione 1-Phenyl-4,5,6,7-tetrahydro-1H-1,3-benzodiazole-2-thiol 1-Phenyl-4,5,6,7-tetrahydro-1H-benzo[d]imidazole-2-thiol 2H-Benzimidazole-2-thione, 1,3,4,5,6,7-hexahydro-1-phenyl- 3-phenyl-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione MFCD04626497; View all

1.3 CAS No.: 72324-66-4

1.4 CID: 3304966

1.5 Molecular Formula: C13H14N2S (isomer)

1.6 Inchi: InChI=1S/C13H14N2S/c16-13-14-11-8-4-5-9-12(11)15(13)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,14,16)

1.7 InChIkey: OUQLDCQVKASCIK-UHFFFAOYSA-N

1.8 Canonical Smiles: C1CCC2=C(C1)NC(=S)N2C3=CC=CC=C3

1.9 Isomers Smiles: C1CCC2=C(C1)NC(=S)N2C3=CC=CC=C3

2. Properties

2.1 Density: 1.3±0.1 g/cm3

2.1 Boiling point: 361.5±25.0 °C at 760 mmHg

2.1 Refractive index: 1.695

2.1 Flash Point: 172.4±23.2 °C

2.1 logP: 3.35

3. Computational chemical data

Molecular Weight: 230.329g/mol
Molecular Formula: C₁₃H₁₄N₂S
Compound Is Canonicalized: True
XLogP3-AA: 2.5
Exact Mass: 230.08776963
Monoisotopic Mass: 230.08776963
Complexity: 329
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 47.4
Heavy Atom Count: 16
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccBzAABAAAAAAAAAAAAAAAAAAQAAAAAwQAAAAAAAAFgBAAAAHAQQAAAACAiBEAAxwIPAAACEACRCQACCAAAhAgkIiAAAZIiIICLAkZGEIAhokALIyCcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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Directory

1. Names and Identifiers

: 1.1 Name; 1.2 Synonyms; 1.3 CAS No.; 1.4 CID; 1.5 Molecular Formula; 1.6 Inchi; 1.7 InChIkey; 1.8 Canonical Smiles; 1.9 Isomers Smiles

2. Properties

: 2.1 Density; 2.1 Boiling point; 2.1 Refractive index; 2.1 Flash Point; 2.1 logP

3.Computational chemical data

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