6-chloro-3-hexan-2-yl-1H-benzimidazole-2-thione

C13H17ClN2S — CID 63545312

IUPAC6-chloro-3-hexan-2-yl-1H-benzimidazole-2-thione
SMILESCCCCC(C)n1c(=S)[nH]c2cc(Cl)ccc21
InChIInChI=1S/C13H17ClN2S/c1-3-4-5-9(2)16-12-7-6-10(14)8-11(12)15-13(16)17/h6-9H,3-5H2,1-2H3,(H,15,17)
InChIKeyPTLYYTPOOIUOLF-UHFFFAOYSA-N
MW268.81 g/mol
LogP5.10
Rot. Bonds4

About 6-chloro-3-hexan-2-yl-1H-benzimidazole-2-thione

6-chloro-3-hexan-2-yl-1H-benzimidazole-2-thione (PubChem CID 63545312) has the molecular formula C13H17ClN2S and a molecular weight of 268.81 g/mol. Its IUPAC name is 6-chloro-3-hexan-2-yl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-3-hexan-2-yl-1H-benzimidazole-2-thione
PubChem CID63545312
Molecular FormulaC13H17ClN2S
Molecular Weight268.81 g/mol
Exact Mass268.08
IUPAC Name6-chloro-3-hexan-2-yl-1H-benzimidazole-2-thione
SMILESCCCCC(C)n1c(=S)[nH]c2cc(Cl)ccc21
InChIInChI=1S/C13H17ClN2S/c1-3-4-5-9(2)16-12-7-6-10(14)8-11(12)15-13(16)17/h6-9H,3-5H2,1-2H3,(H,15,17)
InChIKeyPTLYYTPOOIUOLF-UHFFFAOYSA-N
XLogP5.10
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.81
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-chloro-3-hexan-2-yl-1H-benzimidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-3-octan-2-yl-1H-benzimidazole-2-thione
CID 55221065
6-fluoro-3-hexan-2-yl-1H-benzimidazole-2-thione
CID 63545133
6-chloro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione
CID 43659542
6-chloro-3-[(2R)-4-phenylbutan-2-yl]-1H-benzimidazole-2-thione
CID 706179
6-chloro-3-(1-imidazol-1-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 61482692
6-chloro-3-(1-pyridin-4-ylethyl)-1H-benzimidazole-2-thione
CID 43659566
7-chloro-3-octan-2-yl-1H-benzimidazole-2-thione
CID 104836332
7-fluoro-3-hexan-2-yl-1H-benzimidazole-2-thione
CID 63545490
6-chloro-3-(5-methylhexyl)-1H-benzimidazole-2-thione
CID 115326352
6-chloro-3-[1-(5-methylfuran-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 61480168
6-iodo-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione
CID 66080342
5-fluoro-6-iodo-3-pentan-2-yl-1H-benzimidazole-2-thione
CID 66100129

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-hexan-2-yl-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-3-hexan-2-yl-1H-benzimidazole-2-thione (CID 63545312) is 6-chloro-3-hexan-2-yl-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-3-hexan-2-yl-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-3-hexan-2-yl-1H-benzimidazole-2-thione is CCCCC(C)n1c(=S)[nH]c2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-3-hexan-2-yl-1H-benzimidazole-2-thione?
The InChIKey is PTLYYTPOOIUOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2S/c1-3-4-5-9(2)16-12-7-6-10(14)8-11(12)15-13(16)17/h6-9H,3-5H2,1-2H3,(H,15,17).
What are the key properties of 6-chloro-3-hexan-2-yl-1H-benzimidazole-2-thione?
6-chloro-3-hexan-2-yl-1H-benzimidazole-2-thione has a molecular weight of 268.81 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-hexan-2-yl-1H-benzimidazole-2-thione is sourced from PubChem (CID 63545312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).