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

C8H7ClN2S — CID 84619593

IUPAC7-chloro-3-methyl-1H-benzimidazole-2-thione
SMILESCn1c(=S)[nH]c2c(Cl)cccc21
InChIInChI=1S/C8H7ClN2S/c1-11-6-4-2-3-5(9)7(6)10-8(11)12/h2-4H,1H3,(H,10,12)
InChIKeyIKXRLPDRXZSWHI-UHFFFAOYSA-N
MW198.68 g/mol
LogP2.89
Rot. Bonds

About 7-chloro-3-methyl-1H-benzimidazole-2-thione

7-chloro-3-methyl-1H-benzimidazole-2-thione (PubChem CID 84619593) has the molecular formula C8H7ClN2S and a molecular weight of 198.68 g/mol. Its IUPAC name is 7-chloro-3-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name7-chloro-3-methyl-1H-benzimidazole-2-thione
PubChem CID84619593
Molecular FormulaC8H7ClN2S
Molecular Weight198.68 g/mol
Exact Mass198.00
IUPAC Name7-chloro-3-methyl-1H-benzimidazole-2-thione
SMILESCn1c(=S)[nH]c2c(Cl)cccc21
InChIInChI=1S/C8H7ClN2S/c1-11-6-4-2-3-5(9)7(6)10-8(11)12/h2-4H,1H3,(H,10,12)
InChIKeyIKXRLPDRXZSWHI-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 7-chloro-3-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 7-chloro-3-methyl-1H-benzimidazole-2-thione (CID 84619593) is 7-chloro-3-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 7-chloro-3-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 7-chloro-3-methyl-1H-benzimidazole-2-thione is Cn1c(=S)[nH]c2c(Cl)cccc21.
What is the InChIKey of 7-chloro-3-methyl-1H-benzimidazole-2-thione?
The InChIKey is IKXRLPDRXZSWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2S/c1-11-6-4-2-3-5(9)7(6)10-8(11)12/h2-4H,1H3,(H,10,12).
What are the key properties of 7-chloro-3-methyl-1H-benzimidazole-2-thione?
7-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 7-chloro-3-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 84619593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).