6-chloro-3-(3-phenylpropyl)-1H-benzimidazole-2-thione

C16H15ClN2S — CID 63546914

IUPAC6-chloro-3-(3-phenylpropyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(Cl)ccc2n1CCCc1ccccc1
InChIInChI=1S/C16H15ClN2S/c17-13-8-9-15-14(11-13)18-16(20)19(15)10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10H2,(H,18,20)
InChIKeyLBWQPXUYRGQXSV-UHFFFAOYSA-N
MW302.83 g/mol
LogP4.99
Rot. Bonds4

About 6-chloro-3-(3-phenylpropyl)-1H-benzimidazole-2-thione

6-chloro-3-(3-phenylpropyl)-1H-benzimidazole-2-thione (PubChem CID 63546914) has the molecular formula C16H15ClN2S and a molecular weight of 302.83 g/mol. Its IUPAC name is 6-chloro-3-(3-phenylpropyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-3-(3-phenylpropyl)-1H-benzimidazole-2-thione
PubChem CID63546914
Molecular FormulaC16H15ClN2S
Molecular Weight302.83 g/mol
Exact Mass302.06
IUPAC Name6-chloro-3-(3-phenylpropyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(Cl)ccc2n1CCCc1ccccc1
InChIInChI=1S/C16H15ClN2S/c17-13-8-9-15-14(11-13)18-16(20)19(15)10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10H2,(H,18,20)
InChIKeyLBWQPXUYRGQXSV-UHFFFAOYSA-N
XLogP4.99
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-chloro-3-(3-phenylpropyl)-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-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione
CID 54943845
6-chloro-3-[2-(3-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 43659593
6-chloro-3-[3-(dimethylamino)propyl]-1H-benzimidazole-2-thione
CID 43659274
6-chloro-3-(5-methylhexyl)-1H-benzimidazole-2-thione
CID 115326352
6-chloro-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione
CID 115520840
6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-benzimidazole-2-thione
CID 43659243
6-chloro-3-(3-propoxypropyl)-1H-benzimidazole-2-thione
CID 82943549
3-[2-(4-chlorophenyl)ethyl]-6-iodo-1H-benzimidazole-2-thione
CID 66082679
6-chloro-3-[(2R)-4-phenylbutan-2-yl]-1H-benzimidazole-2-thione
CID 706179
6-chloro-3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione
CID 106005824
6-chloro-3-[(2-chlorophenyl)methyl]-1H-benzimidazole-2-thione
CID 43659246
6-chloro-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione
CID 43659258

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(3-phenylpropyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-3-(3-phenylpropyl)-1H-benzimidazole-2-thione (CID 63546914) is 6-chloro-3-(3-phenylpropyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-3-(3-phenylpropyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-3-(3-phenylpropyl)-1H-benzimidazole-2-thione is S=c1[nH]c2cc(Cl)ccc2n1CCCc1ccccc1.
What is the InChIKey of 6-chloro-3-(3-phenylpropyl)-1H-benzimidazole-2-thione?
The InChIKey is LBWQPXUYRGQXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2S/c17-13-8-9-15-14(11-13)18-16(20)19(15)10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10H2,(H,18,20).
What are the key properties of 6-chloro-3-(3-phenylpropyl)-1H-benzimidazole-2-thione?
6-chloro-3-(3-phenylpropyl)-1H-benzimidazole-2-thione has a molecular weight of 302.83 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(3-phenylpropyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 63546914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).