6-chloro-3-(1-pyridin-4-ylethyl)-1H-benzimidazole-2-thione

C14H12ClN3S — CID 43659566

IUPAC6-chloro-3-(1-pyridin-4-ylethyl)-1H-benzimidazole-2-thione
SMILESCC(c1ccncc1)n1c(=S)[nH]c2cc(Cl)ccc21
InChIInChI=1S/C14H12ClN3S/c1-9(10-4-6-16-7-5-10)18-13-3-2-11(15)8-12(13)17-14(18)19/h2-9H,1H3,(H,17,19)
InChIKeyHZWHYVUNWNURNJ-UHFFFAOYSA-N
MW289.79 g/mol
LogP4.36
Rot. Bonds2

About 6-chloro-3-(1-pyridin-4-ylethyl)-1H-benzimidazole-2-thione

6-chloro-3-(1-pyridin-4-ylethyl)-1H-benzimidazole-2-thione (PubChem CID 43659566) has the molecular formula C14H12ClN3S and a molecular weight of 289.79 g/mol. Its IUPAC name is 6-chloro-3-(1-pyridin-4-ylethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-3-(1-pyridin-4-ylethyl)-1H-benzimidazole-2-thione
PubChem CID43659566
Molecular FormulaC14H12ClN3S
Molecular Weight289.79 g/mol
Exact Mass289.04
IUPAC Name6-chloro-3-(1-pyridin-4-ylethyl)-1H-benzimidazole-2-thione
SMILESCC(c1ccncc1)n1c(=S)[nH]c2cc(Cl)ccc21
InChIInChI=1S/C14H12ClN3S/c1-9(10-4-6-16-7-5-10)18-13-3-2-11(15)8-12(13)17-14(18)19/h2-9H,1H3,(H,17,19)
InChIKeyHZWHYVUNWNURNJ-UHFFFAOYSA-N
XLogP4.36
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.79
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-[1-(5-methylfuran-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 61480168
1-[1-(2,4-dichlorophenyl)ethyl]-3H-imidazo[4,5-c]pyridine-2-thione
CID 79295274
6-chloro-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 62117745
6-chloro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione
CID 43659542
6-chloro-3-(1-imidazol-1-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 61482692
3-[1-(2,4-dichlorophenyl)ethyl]-6-methyl-1H-benzimidazole-2-thione
CID 43659967
6-chloro-3-hexan-2-yl-1H-benzimidazole-2-thione
CID 63545312
6-methyl-3-(1-pyridin-3-ylethyl)-1H-benzimidazole-2-thione
CID 43661027
6-chloro-3-octan-2-yl-1H-benzimidazole-2-thione
CID 55221065
5-chloro-2-(1-chloroethyl)-1-(1-pyridin-4-ylethyl)benzimidazole
CID 43667577
6-chloro-3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione
CID 54943845
6-chloro-3-[(2R)-4-phenylbutan-2-yl]-1H-benzimidazole-2-thione
CID 706179

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(1-pyridin-4-ylethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-3-(1-pyridin-4-ylethyl)-1H-benzimidazole-2-thione (CID 43659566) is 6-chloro-3-(1-pyridin-4-ylethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-3-(1-pyridin-4-ylethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-3-(1-pyridin-4-ylethyl)-1H-benzimidazole-2-thione is CC(c1ccncc1)n1c(=S)[nH]c2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-3-(1-pyridin-4-ylethyl)-1H-benzimidazole-2-thione?
The InChIKey is HZWHYVUNWNURNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3S/c1-9(10-4-6-16-7-5-10)18-13-3-2-11(15)8-12(13)17-14(18)19/h2-9H,1H3,(H,17,19).
What are the key properties of 6-chloro-3-(1-pyridin-4-ylethyl)-1H-benzimidazole-2-thione?
6-chloro-3-(1-pyridin-4-ylethyl)-1H-benzimidazole-2-thione has a molecular weight of 289.79 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(1-pyridin-4-ylethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 43659566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).