4-chloro-3-methyl-1H-benzimidazole-2-thione

C8H7ClN2S — CID 43659827

IUPAC4-chloro-3-methyl-1H-benzimidazole-2-thione
SMILESCn1c(=S)[nH]c2cccc(Cl)c21
InChIInChI=1S/C8H7ClN2S/c1-11-7-5(9)3-2-4-6(7)10-8(11)12/h2-4H,1H3,(H,10,12)
InChIKeyFCQTUHPUSUEHMC-UHFFFAOYSA-N
MW198.68 g/mol
LogP2.89
Rot. Bonds

About 4-chloro-3-methyl-1H-benzimidazole-2-thione

4-chloro-3-methyl-1H-benzimidazole-2-thione (PubChem CID 43659827) has the molecular formula C8H7ClN2S and a molecular weight of 198.68 g/mol. Its IUPAC name is 4-chloro-3-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4-chloro-3-methyl-1H-benzimidazole-2-thione
PubChem CID43659827
Molecular FormulaC8H7ClN2S
Molecular Weight198.68 g/mol
Exact Mass198.00
IUPAC Name4-chloro-3-methyl-1H-benzimidazole-2-thione
SMILESCn1c(=S)[nH]c2cccc(Cl)c21
InChIInChI=1S/C8H7ClN2S/c1-11-7-5(9)3-2-4-6(7)10-8(11)12/h2-4H,1H3,(H,10,12)
InChIKeyFCQTUHPUSUEHMC-UHFFFAOYSA-N
XLogP2.89
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.68
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 4-chloro-3-methyl-1H-benzimidazole-2-thione (CID 43659827) is 4-chloro-3-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 4-chloro-3-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 4-chloro-3-methyl-1H-benzimidazole-2-thione is Cn1c(=S)[nH]c2cccc(Cl)c21.
What is the InChIKey of 4-chloro-3-methyl-1H-benzimidazole-2-thione?
The InChIKey is FCQTUHPUSUEHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2S/c1-11-7-5(9)3-2-4-6(7)10-8(11)12/h2-4H,1H3,(H,10,12).
What are the key properties of 4-chloro-3-methyl-1H-benzimidazole-2-thione?
4-chloro-3-methyl-1H-benzimidazole-2-thione has a molecular weight of 198.68 g/mol, XLogP of 2.89, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 43659827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).