5-chloro-3-[(1-propan-2-ylcyclopropyl)methyl]-1H-benzimidazole-2-thione

C14H17ClN2S — CID 114113680

IUPAC5-chloro-3-[(1-propan-2-ylcyclopropyl)methyl]-1H-benzimidazole-2-thione
SMILESCC(C)C1(Cn2c(=S)[nH]c3ccc(Cl)cc32)CC1
InChIInChI=1S/C14H17ClN2S/c1-9(2)14(5-6-14)8-17-12-7-10(15)3-4-11(12)16-13(17)18/h3-4,7,9H,5-6,8H2,1-2H3,(H,16,18)
InChIKeyXTLMAJQYBMBOGF-UHFFFAOYSA-N
MW280.82 g/mol
LogP4.79
Rot. Bonds3

About 5-chloro-3-[(1-propan-2-ylcyclopropyl)methyl]-1H-benzimidazole-2-thione

5-chloro-3-[(1-propan-2-ylcyclopropyl)methyl]-1H-benzimidazole-2-thione (PubChem CID 114113680) has the molecular formula C14H17ClN2S and a molecular weight of 280.82 g/mol. Its IUPAC name is 5-chloro-3-[(1-propan-2-ylcyclopropyl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-chloro-3-[(1-propan-2-ylcyclopropyl)methyl]-1H-benzimidazole-2-thione
PubChem CID114113680
Molecular FormulaC14H17ClN2S
Molecular Weight280.82 g/mol
Exact Mass280.08
IUPAC Name5-chloro-3-[(1-propan-2-ylcyclopropyl)methyl]-1H-benzimidazole-2-thione
SMILESCC(C)C1(Cn2c(=S)[nH]c3ccc(Cl)cc32)CC1
InChIInChI=1S/C14H17ClN2S/c1-9(2)14(5-6-14)8-17-12-7-10(15)3-4-11(12)16-13(17)18/h3-4,7,9H,5-6,8H2,1-2H3,(H,16,18)
InChIKeyXTLMAJQYBMBOGF-UHFFFAOYSA-N
XLogP4.79
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.82
LogP ≤ 54.79
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

5-chloro-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione
CID 115470202
5-chloro-3-(2-methylbutyl)-1H-benzimidazole-2-thione
CID 115470074
7-fluoro-3-[(1-propan-2-ylcyclopropyl)methyl]-1H-benzimidazole-2-thione
CID 114113671
5-chloro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione
CID 106184989
5-chloro-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-2-thione
CID 115470095
5-chloro-3-(2,2-dimethylbutyl)-1H-benzimidazole-2-thione
CID 103462843
5-chloro-3-[2-(4-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 115469791
5-chloro-3-[2-(2,2-difluoroethoxy)ethyl]-1H-benzimidazole-2-thione
CID 114126804
5-chloro-3-(oxan-4-ylmethyl)-1H-benzimidazole-2-thione
CID 113316108
5-chloro-3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 115469962
5-chloro-3-(2,2-dimethylheptyl)-1H-benzimidazole-2-thione
CID 115470193
6-chloro-3-(5-methylhexyl)-1H-benzimidazole-2-thione
CID 115326352

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(1-propan-2-ylcyclopropyl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5-chloro-3-[(1-propan-2-ylcyclopropyl)methyl]-1H-benzimidazole-2-thione (CID 114113680) is 5-chloro-3-[(1-propan-2-ylcyclopropyl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-chloro-3-[(1-propan-2-ylcyclopropyl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5-chloro-3-[(1-propan-2-ylcyclopropyl)methyl]-1H-benzimidazole-2-thione is CC(C)C1(Cn2c(=S)[nH]c3ccc(Cl)cc32)CC1.
What is the InChIKey of 5-chloro-3-[(1-propan-2-ylcyclopropyl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is XTLMAJQYBMBOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2S/c1-9(2)14(5-6-14)8-17-12-7-10(15)3-4-11(12)16-13(17)18/h3-4,7,9H,5-6,8H2,1-2H3,(H,16,18).
What are the key properties of 5-chloro-3-[(1-propan-2-ylcyclopropyl)methyl]-1H-benzimidazole-2-thione?
5-chloro-3-[(1-propan-2-ylcyclopropyl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 280.82 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(1-propan-2-ylcyclopropyl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 114113680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).