3-(3-chloroanilino)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione

C13H14ClN3S — CID 3006077

IUPAC3-(3-chloroanilino)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2c(n1Nc1cccc(Cl)c1)CCCC2
InChIInChI=1S/C13H14ClN3S/c14-9-4-3-5-10(8-9)16-17-12-7-2-1-6-11(12)15-13(17)18/h3-5,8,16H,1-2,6-7H2,(H,15,18)
InChIKeyPFQAZUHFOSDFRQ-UHFFFAOYSA-N
MW279.80 g/mol
LogP3.95
Rot. Bonds2

About 3-(3-chloroanilino)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione

3-(3-chloroanilino)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione (PubChem CID 3006077) has the molecular formula C13H14ClN3S and a molecular weight of 279.80 g/mol. Its IUPAC name is 3-(3-chloroanilino)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(3-chloroanilino)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione
PubChem CID3006077
Molecular FormulaC13H14ClN3S
Molecular Weight279.80 g/mol
Exact Mass279.06
IUPAC Name3-(3-chloroanilino)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2c(n1Nc1cccc(Cl)c1)CCCC2
InChIInChI=1S/C13H14ClN3S/c14-9-4-3-5-10(8-9)16-17-12-7-2-1-6-11(12)15-13(17)18/h3-5,8,16H,1-2,6-7H2,(H,15,18)
InChIKeyPFQAZUHFOSDFRQ-UHFFFAOYSA-N
XLogP3.95
TPSA32.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.80
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]aniline
CID 62097010
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1-(3-chloroanilino)-3-ethyl-3-methylpyrrolidine-2,5-dione
CID 44585358
N-(3-chlorophenyl)thiohydroxylamine
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5-methyl-3-(3-methylanilino)-4-phenyl-1H-imidazole-2-thione
CID 3006085
1-[(3-chloroanilino)methyl]cyclobutan-1-ol
CID 131701731
N,N'-bis(3-chlorophenyl)ethane-1,2-diamine
CID 14274750
(3-chlorophenyl)hydrazine;dihydrochloride
CID 53402731
N'-(3-chlorophenyl)-N-(4-fluorophenyl)ethane-1,2-diamine
CID 54806317
2-(azepan-1-yl)-N-(3-chlorophenyl)-2-oxoacetamide
CID 47335488
2-[(3-chloroanilino)methylidene]cycloheptan-1-one
CID 3296052
N-(3-chlorophenyl)-2-pyrrolidin-1-ylacetamide;hydrochloride
CID 2917131

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloroanilino)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione?
The IUPAC name of 3-(3-chloroanilino)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione (CID 3006077) is 3-(3-chloroanilino)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(3-chloroanilino)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(3-chloroanilino)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione is S=c1[nH]c2c(n1Nc1cccc(Cl)c1)CCCC2.
What is the InChIKey of 3-(3-chloroanilino)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione?
The InChIKey is PFQAZUHFOSDFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3S/c14-9-4-3-5-10(8-9)16-17-12-7-2-1-6-11(12)15-13(17)18/h3-5,8,16H,1-2,6-7H2,(H,15,18).
What are the key properties of 3-(3-chloroanilino)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione?
3-(3-chloroanilino)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione has a molecular weight of 279.80 g/mol, XLogP of 3.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloroanilino)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione is sourced from PubChem (CID 3006077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).