7-chloro-3-(3-methylpentan-2-yl)-1H-benzimidazole-2-thione

C13H17ClN2S — CID 113458947

IUPAC7-chloro-3-(3-methylpentan-2-yl)-1H-benzimidazole-2-thione
SMILESCCC(C)C(C)n1c(=S)[nH]c2c(Cl)cccc21
InChIInChI=1S/C13H17ClN2S/c1-4-8(2)9(3)16-11-7-5-6-10(14)12(11)15-13(16)17/h5-9H,4H2,1-3H3,(H,15,17)
InChIKeyUKYGTUPCTQOSNA-UHFFFAOYSA-N
MW268.81 g/mol
LogP4.96
Rot. Bonds3

About 7-chloro-3-(3-methylpentan-2-yl)-1H-benzimidazole-2-thione

7-chloro-3-(3-methylpentan-2-yl)-1H-benzimidazole-2-thione (PubChem CID 113458947) has the molecular formula C13H17ClN2S and a molecular weight of 268.81 g/mol. Its IUPAC name is 7-chloro-3-(3-methylpentan-2-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name7-chloro-3-(3-methylpentan-2-yl)-1H-benzimidazole-2-thione
PubChem CID113458947
Molecular FormulaC13H17ClN2S
Molecular Weight268.81 g/mol
Exact Mass268.08
IUPAC Name7-chloro-3-(3-methylpentan-2-yl)-1H-benzimidazole-2-thione
SMILESCCC(C)C(C)n1c(=S)[nH]c2c(Cl)cccc21
InChIInChI=1S/C13H17ClN2S/c1-4-8(2)9(3)16-11-7-5-6-10(14)12(11)15-13(16)17/h5-9H,4H2,1-3H3,(H,15,17)
InChIKeyUKYGTUPCTQOSNA-UHFFFAOYSA-N
XLogP4.96
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.81
LogP ≤ 54.96
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

7-chloro-3-pentan-2-yl-1H-benzimidazole-2-thione
CID 104836127
7-chloro-3-octan-2-yl-1H-benzimidazole-2-thione
CID 104836332
7-chloro-3-(1-thiophen-2-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 104836476
7-chloro-3-(2,3-dimethylbutyl)-1H-benzimidazole-2-thione
CID 104836514
7-chloro-3-(1-piperidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 104836339
7-chloro-3-[1-(3-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 104836351
2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide
CID 104836644
7-chloro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione
CID 104836162
6-bromo-3-(3-methylpentan-2-yl)-1H-benzimidazole-2-thione
CID 63547096
7-chloro-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 104836632
7-chloro-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione
CID 104836286
7-chloro-3-(2-cyclopropylpropyl)-1H-benzimidazole-2-thione
CID 113475622

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(3-methylpentan-2-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 7-chloro-3-(3-methylpentan-2-yl)-1H-benzimidazole-2-thione (CID 113458947) is 7-chloro-3-(3-methylpentan-2-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 7-chloro-3-(3-methylpentan-2-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 7-chloro-3-(3-methylpentan-2-yl)-1H-benzimidazole-2-thione is CCC(C)C(C)n1c(=S)[nH]c2c(Cl)cccc21.
What is the InChIKey of 7-chloro-3-(3-methylpentan-2-yl)-1H-benzimidazole-2-thione?
The InChIKey is UKYGTUPCTQOSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2S/c1-4-8(2)9(3)16-11-7-5-6-10(14)12(11)15-13(16)17/h5-9H,4H2,1-3H3,(H,15,17).
What are the key properties of 7-chloro-3-(3-methylpentan-2-yl)-1H-benzimidazole-2-thione?
7-chloro-3-(3-methylpentan-2-yl)-1H-benzimidazole-2-thione has a molecular weight of 268.81 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(3-methylpentan-2-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 113458947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).