6-chloro-3-[3-(dimethylamino)propyl]-1H-benzimidazole-2-thione

C12H16ClN3S — CID 43659274

IUPAC6-chloro-3-[3-(dimethylamino)propyl]-1H-benzimidazole-2-thione
SMILESCN(C)CCCn1c(=S)[nH]c2cc(Cl)ccc21
InChIInChI=1S/C12H16ClN3S/c1-15(2)6-3-7-16-11-5-4-9(13)8-10(11)14-12(16)17/h4-5,8H,3,6-7H2,1-2H3,(H,14,17)
InChIKeySDSQFNQWHKKVFG-UHFFFAOYSA-N
MW269.80 g/mol
LogP3.30
Rot. Bonds4

About 6-chloro-3-[3-(dimethylamino)propyl]-1H-benzimidazole-2-thione

6-chloro-3-[3-(dimethylamino)propyl]-1H-benzimidazole-2-thione (PubChem CID 43659274) has the molecular formula C12H16ClN3S and a molecular weight of 269.80 g/mol. Its IUPAC name is 6-chloro-3-[3-(dimethylamino)propyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-3-[3-(dimethylamino)propyl]-1H-benzimidazole-2-thione
PubChem CID43659274
Molecular FormulaC12H16ClN3S
Molecular Weight269.80 g/mol
Exact Mass269.08
IUPAC Name6-chloro-3-[3-(dimethylamino)propyl]-1H-benzimidazole-2-thione
SMILESCN(C)CCCn1c(=S)[nH]c2cc(Cl)ccc21
InChIInChI=1S/C12H16ClN3S/c1-15(2)6-3-7-16-11-5-4-9(13)8-10(11)14-12(16)17/h4-5,8H,3,6-7H2,1-2H3,(H,14,17)
InChIKeySDSQFNQWHKKVFG-UHFFFAOYSA-N
XLogP3.30
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.80
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-chloro-3-[3-(dimethylamino)propyl]-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-(5-methylhexyl)-1H-benzimidazole-2-thione
CID 115326352
6-chloro-3-[2-[cyclopentyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione
CID 63318499
6-chloro-3-(3-propoxypropyl)-1H-benzimidazole-2-thione
CID 82943549
6-chloro-3-(3-phenylpropyl)-1H-benzimidazole-2-thione
CID 63546914
6-chloro-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione
CID 115520840
6-chloro-3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione
CID 106005824
6-chloro-3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione
CID 54943845
6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-benzimidazole-2-thione
CID 43659243
6-chloro-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione
CID 43659258
5-chloro-3-[2-(dimethylamino)ethyl]-6-fluoro-1H-benzimidazole-2-thione
CID 114089291
6-chloro-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-benzimidazole-2-thione
CID 62117376
3-[3-[benzyl(methyl)amino]propyl]-5,6-dichloro-1H-benzimidazole-2-thione
CID 113254458

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-(dimethylamino)propyl]-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-3-[3-(dimethylamino)propyl]-1H-benzimidazole-2-thione (CID 43659274) is 6-chloro-3-[3-(dimethylamino)propyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-3-[3-(dimethylamino)propyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-3-[3-(dimethylamino)propyl]-1H-benzimidazole-2-thione is CN(C)CCCn1c(=S)[nH]c2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-3-[3-(dimethylamino)propyl]-1H-benzimidazole-2-thione?
The InChIKey is SDSQFNQWHKKVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3S/c1-15(2)6-3-7-16-11-5-4-9(13)8-10(11)14-12(16)17/h4-5,8H,3,6-7H2,1-2H3,(H,14,17).
What are the key properties of 6-chloro-3-[3-(dimethylamino)propyl]-1H-benzimidazole-2-thione?
6-chloro-3-[3-(dimethylamino)propyl]-1H-benzimidazole-2-thione has a molecular weight of 269.80 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-(dimethylamino)propyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 43659274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).