4-chloro-3-(1-ethylsulfanylpropan-2-yl)-1H-benzimidazole-2-thione

C12H15ClN2S2 — CID 113499202

IUPAC4-chloro-3-(1-ethylsulfanylpropan-2-yl)-1H-benzimidazole-2-thione
SMILESCCSCC(C)n1c(=S)[nH]c2cccc(Cl)c21
InChIInChI=1S/C12H15ClN2S2/c1-3-17-7-8(2)15-11-9(13)5-4-6-10(11)14-12(15)16/h4-6,8H,3,7H2,1-2H3,(H,14,16)
InChIKeyWCFXNVYDYBIYDR-UHFFFAOYSA-N
MW286.85 g/mol
LogP4.67
Rot. Bonds4

About 4-chloro-3-(1-ethylsulfanylpropan-2-yl)-1H-benzimidazole-2-thione

4-chloro-3-(1-ethylsulfanylpropan-2-yl)-1H-benzimidazole-2-thione (PubChem CID 113499202) has the molecular formula C12H15ClN2S2 and a molecular weight of 286.85 g/mol. Its IUPAC name is 4-chloro-3-(1-ethylsulfanylpropan-2-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4-chloro-3-(1-ethylsulfanylpropan-2-yl)-1H-benzimidazole-2-thione
PubChem CID113499202
Molecular FormulaC12H15ClN2S2
Molecular Weight286.85 g/mol
Exact Mass286.04
IUPAC Name4-chloro-3-(1-ethylsulfanylpropan-2-yl)-1H-benzimidazole-2-thione
SMILESCCSCC(C)n1c(=S)[nH]c2cccc(Cl)c21
InChIInChI=1S/C12H15ClN2S2/c1-3-17-7-8(2)15-11-9(13)5-4-6-10(11)14-12(15)16/h4-6,8H,3,7H2,1-2H3,(H,14,16)
InChIKeyWCFXNVYDYBIYDR-UHFFFAOYSA-N
XLogP4.67
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.85
LogP ≤ 54.67
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

4-chloro-3-(1-phenylpropan-2-yl)-1H-benzimidazole-2-thione
CID 63546403
4-chloro-3-[1-(4-fluorophenyl)propan-2-yl]-1H-benzimidazole-2-thione
CID 63545501
3-(1-ethylsulfanylpropan-2-yl)-4,5-difluoro-1H-benzimidazole-2-thione
CID 113499197
4-chloro-3-(1-cyclopropylethyl)-1H-benzimidazole-2-thione
CID 43661044
2-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide
CID 54950587
4-chloro-3-(5-methylhexyl)-1H-benzimidazole-2-thione
CID 113287669
4-chloro-3-[(2-ethylphenyl)methyl]-1H-benzimidazole-2-thione
CID 64695746
4-chloro-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione
CID 43659950
4-chloro-3-(3-ethoxypropyl)-1H-benzimidazole-2-thione
CID 43660096
7-chloro-3-pentan-2-yl-1H-benzimidazole-2-thione
CID 104836127
3-[1-(furan-2-yl)propan-2-yl]-4-methyl-1H-benzimidazole-2-thione
CID 115551754
4-methyl-3-[1-(5-methylthiophen-2-yl)propan-2-yl]-1H-benzimidazole-2-thione
CID 115551956

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(1-ethylsulfanylpropan-2-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 4-chloro-3-(1-ethylsulfanylpropan-2-yl)-1H-benzimidazole-2-thione (CID 113499202) is 4-chloro-3-(1-ethylsulfanylpropan-2-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 4-chloro-3-(1-ethylsulfanylpropan-2-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 4-chloro-3-(1-ethylsulfanylpropan-2-yl)-1H-benzimidazole-2-thione is CCSCC(C)n1c(=S)[nH]c2cccc(Cl)c21.
What is the InChIKey of 4-chloro-3-(1-ethylsulfanylpropan-2-yl)-1H-benzimidazole-2-thione?
The InChIKey is WCFXNVYDYBIYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2S2/c1-3-17-7-8(2)15-11-9(13)5-4-6-10(11)14-12(15)16/h4-6,8H,3,7H2,1-2H3,(H,14,16).
What are the key properties of 4-chloro-3-(1-ethylsulfanylpropan-2-yl)-1H-benzimidazole-2-thione?
4-chloro-3-(1-ethylsulfanylpropan-2-yl)-1H-benzimidazole-2-thione has a molecular weight of 286.85 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(1-ethylsulfanylpropan-2-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 113499202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).