4-chloro-3-(1-cyclopropylethyl)-1H-benzimidazole-2-thione

C12H13ClN2S — CID 43661044

IUPAC4-chloro-3-(1-cyclopropylethyl)-1H-benzimidazole-2-thione
SMILESCC(C1CC1)n1c(=S)[nH]c2cccc(Cl)c21
InChIInChI=1S/C12H13ClN2S/c1-7(8-5-6-8)15-11-9(13)3-2-4-10(11)14-12(15)16/h2-4,7-8H,5-6H2,1H3,(H,14,16)
InChIKeyYXMIYBXNCIFSAF-UHFFFAOYSA-N
MW252.77 g/mol
LogP4.32
Rot. Bonds2

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

4-chloro-3-(1-cyclopropylethyl)-1H-benzimidazole-2-thione (PubChem CID 43661044) has the molecular formula C12H13ClN2S and a molecular weight of 252.77 g/mol. Its IUPAC name is 4-chloro-3-(1-cyclopropylethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4-chloro-3-(1-cyclopropylethyl)-1H-benzimidazole-2-thione
PubChem CID43661044
Molecular FormulaC12H13ClN2S
Molecular Weight252.77 g/mol
Exact Mass252.05
IUPAC Name4-chloro-3-(1-cyclopropylethyl)-1H-benzimidazole-2-thione
SMILESCC(C1CC1)n1c(=S)[nH]c2cccc(Cl)c21
InChIInChI=1S/C12H13ClN2S/c1-7(8-5-6-8)15-11-9(13)3-2-4-10(11)14-12(15)16/h2-4,7-8H,5-6H2,1H3,(H,14,16)
InChIKeyYXMIYBXNCIFSAF-UHFFFAOYSA-N
XLogP4.32
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.77
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-ethylsulfanylpropan-2-yl)-1H-benzimidazole-2-thione
CID 113499202
2-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide
CID 54950587
4-chloro-3-[1-(4-fluorophenyl)propan-2-yl]-1H-benzimidazole-2-thione
CID 63545501
4-chloro-3-cyclooctyl-1H-benzimidazole-2-thione
CID 43659865
4-chloro-3-(2-methylcyclohexyl)-1H-benzimidazole-2-thione
CID 43660121
4-chloro-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione
CID 63547484
4-chloro-3-(2,2-dimethylcyclopropyl)-1H-benzimidazole-2-thione
CID 63546935
4-chloro-3-(2-methyloxolan-3-yl)-1H-benzimidazole-2-thione
CID 82728537
4-chloro-3-(2-hydroxycyclohexyl)-1H-benzimidazole-2-thione
CID 62358714
7-chloro-1-(1-cyclopropylethyl)benzimidazol-2-amine
CID 43662113
4-chloro-3-(2,2-dimethylcyclopentyl)-1H-benzimidazole-2-thione
CID 79871584

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(1-cyclopropylethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 4-chloro-3-(1-cyclopropylethyl)-1H-benzimidazole-2-thione (CID 43661044) is 4-chloro-3-(1-cyclopropylethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 4-chloro-3-(1-cyclopropylethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 4-chloro-3-(1-cyclopropylethyl)-1H-benzimidazole-2-thione is CC(C1CC1)n1c(=S)[nH]c2cccc(Cl)c21.
What is the InChIKey of 4-chloro-3-(1-cyclopropylethyl)-1H-benzimidazole-2-thione?
The InChIKey is YXMIYBXNCIFSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2S/c1-7(8-5-6-8)15-11-9(13)3-2-4-10(11)14-12(15)16/h2-4,7-8H,5-6H2,1H3,(H,14,16).
What are the key properties of 4-chloro-3-(1-cyclopropylethyl)-1H-benzimidazole-2-thione?
4-chloro-3-(1-cyclopropylethyl)-1H-benzimidazole-2-thione has a molecular weight of 252.77 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(1-cyclopropylethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 43661044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).