7-chloro-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione

C13H12ClN3S2 — CID 104836632

IUPAC7-chloro-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCc1cnc(C(C)n2c(=S)[nH]c3c(Cl)cccc32)s1
InChIInChI=1S/C13H12ClN3S2/c1-7-6-15-12(19-7)8(2)17-10-5-3-4-9(14)11(10)16-13(17)18/h3-6,8H,1-2H3,(H,16,18)
InChIKeyNZIIQFWQVOGHNY-UHFFFAOYSA-N
MW309.85 g/mol
LogP4.73
Rot. Bonds2

About 7-chloro-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione

7-chloro-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione (PubChem CID 104836632) has the molecular formula C13H12ClN3S2 and a molecular weight of 309.85 g/mol. Its IUPAC name is 7-chloro-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name7-chloro-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione
PubChem CID104836632
Molecular FormulaC13H12ClN3S2
Molecular Weight309.85 g/mol
Exact Mass309.02
IUPAC Name7-chloro-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCc1cnc(C(C)n2c(=S)[nH]c3c(Cl)cccc32)s1
InChIInChI=1S/C13H12ClN3S2/c1-7-6-15-12(19-7)8(2)17-10-5-3-4-9(14)11(10)16-13(17)18/h3-6,8H,1-2H3,(H,16,18)
InChIKeyNZIIQFWQVOGHNY-UHFFFAOYSA-N
XLogP4.73
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.85
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-3-[1-(3-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 104836351
7-chloro-3-(3-methylpentan-2-yl)-1H-benzimidazole-2-thione
CID 113458947
7-chloro-3-pentan-2-yl-1H-benzimidazole-2-thione
CID 104836127
7-chloro-3-(1-thiophen-2-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 104836476
7-chloro-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1H-benzimidazole-2-thione
CID 113458951
7-chloro-3-(1-piperidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 104836339
7-chloro-3-octan-2-yl-1H-benzimidazole-2-thione
CID 104836332
1-[1-(2-chlorophenyl)ethyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718269
(2,3-dichlorophenyl)-(5-methyl-1,3-thiazol-2-yl)methanamine
CID 43559065
7-chloro-3-(2,3-dimethylbutyl)-1H-benzimidazole-2-thione
CID 104836514
7-methoxy-3-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 106389024
2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide
CID 104836644

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 7-chloro-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione (CID 104836632) is 7-chloro-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 7-chloro-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 7-chloro-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione is Cc1cnc(C(C)n2c(=S)[nH]c3c(Cl)cccc32)s1.
What is the InChIKey of 7-chloro-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is NZIIQFWQVOGHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3S2/c1-7-6-15-12(19-7)8(2)17-10-5-3-4-9(14)11(10)16-13(17)18/h3-6,8H,1-2H3,(H,16,18).
What are the key properties of 7-chloro-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione?
7-chloro-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 309.85 g/mol, XLogP of 4.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 104836632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).