5-chloro-3-[(3,5-dimethylphenyl)methyl]-1H-benzimidazole-2-thione

C16H15ClN2S — CID 44578702

IUPAC5-chloro-3-[(3,5-dimethylphenyl)methyl]-1H-benzimidazole-2-thione
SMILESCc1cc(C)cc(Cn2c(=S)[nH]c3ccc(Cl)cc32)c1
InChIInChI=1S/C16H15ClN2S/c1-10-5-11(2)7-12(6-10)9-19-15-8-13(17)3-4-14(15)18-16(19)20/h3-8H,9H2,1-2H3,(H,18,20)
InChIKeyXSPCPGMXRMWJOO-UHFFFAOYSA-N
MW302.83 g/mol
LogP5.02
Rot. Bonds2

About 5-chloro-3-[(3,5-dimethylphenyl)methyl]-1H-benzimidazole-2-thione

5-chloro-3-[(3,5-dimethylphenyl)methyl]-1H-benzimidazole-2-thione (PubChem CID 44578702) has the molecular formula C16H15ClN2S and a molecular weight of 302.83 g/mol. Its IUPAC name is 5-chloro-3-[(3,5-dimethylphenyl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-chloro-3-[(3,5-dimethylphenyl)methyl]-1H-benzimidazole-2-thione
PubChem CID44578702
Molecular FormulaC16H15ClN2S
Molecular Weight302.83 g/mol
Exact Mass302.06
IUPAC Name5-chloro-3-[(3,5-dimethylphenyl)methyl]-1H-benzimidazole-2-thione
SMILESCc1cc(C)cc(Cn2c(=S)[nH]c3ccc(Cl)cc32)c1
InChIInChI=1S/C16H15ClN2S/c1-10-5-11(2)7-12(6-10)9-19-15-8-13(17)3-4-14(15)18-16(19)20/h3-8H,9H2,1-2H3,(H,18,20)
InChIKeyXSPCPGMXRMWJOO-UHFFFAOYSA-N
XLogP5.02
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.83
LogP ≤ 55.02
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 5-chloro-3-[(3,5-dimethylphenyl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5-chloro-3-[(3,5-dimethylphenyl)methyl]-1H-benzimidazole-2-thione (CID 44578702) is 5-chloro-3-[(3,5-dimethylphenyl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-chloro-3-[(3,5-dimethylphenyl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5-chloro-3-[(3,5-dimethylphenyl)methyl]-1H-benzimidazole-2-thione is Cc1cc(C)cc(Cn2c(=S)[nH]c3ccc(Cl)cc32)c1.
What is the InChIKey of 5-chloro-3-[(3,5-dimethylphenyl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is XSPCPGMXRMWJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2S/c1-10-5-11(2)7-12(6-10)9-19-15-8-13(17)3-4-14(15)18-16(19)20/h3-8H,9H2,1-2H3,(H,18,20).
What are the key properties of 5-chloro-3-[(3,5-dimethylphenyl)methyl]-1H-benzimidazole-2-thione?
5-chloro-3-[(3,5-dimethylphenyl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 302.83 g/mol, XLogP of 5.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(3,5-dimethylphenyl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 44578702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).