N-(2,4-dimethylphenyl)-1H-benzimidazole-2-carbothioamide

C16H15N3S — CID 1328006

IUPACN-(2,4-dimethylphenyl)-1H-benzimidazole-2-carbothioamide
SMILESCc1ccc(NC(=S)c2nc3ccccc3[nH]2)c(C)c1
InChIInChI=1S/C16H15N3S/c1-10-7-8-12(11(2)9-10)19-16(20)15-17-13-5-3-4-6-14(13)18-15/h3-9H,1-2H3,(H,17,18)(H,19,20)
InChIKeyXNGQZWJRKDZMEC-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.97
Rot. Bonds2

About N-(2,4-dimethylphenyl)-1H-benzimidazole-2-carbothioamide

N-(2,4-dimethylphenyl)-1H-benzimidazole-2-carbothioamide (PubChem CID 1328006) has the molecular formula C16H15N3S and a molecular weight of 281.38 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-1H-benzimidazole-2-carbothioamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-1H-benzimidazole-2-carbothioamide
PubChem CID1328006
Molecular FormulaC16H15N3S
Molecular Weight281.38 g/mol
Exact Mass281.10
IUPAC NameN-(2,4-dimethylphenyl)-1H-benzimidazole-2-carbothioamide
SMILESCc1ccc(NC(=S)c2nc3ccccc3[nH]2)c(C)c1
InChIInChI=1S/C16H15N3S/c1-10-7-8-12(11(2)9-10)19-16(20)15-17-13-5-3-4-6-14(13)18-15/h3-9H,1-2H3,(H,17,18)(H,19,20)
InChIKeyXNGQZWJRKDZMEC-UHFFFAOYSA-N
XLogP3.97
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.97
H-Bond Donors ≤ 52
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 N-(2,4-dimethylphenyl)-1H-benzimidazole-2-carbothioamide?
The IUPAC name of N-(2,4-dimethylphenyl)-1H-benzimidazole-2-carbothioamide (CID 1328006) is N-(2,4-dimethylphenyl)-1H-benzimidazole-2-carbothioamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-1H-benzimidazole-2-carbothioamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-1H-benzimidazole-2-carbothioamide is Cc1ccc(NC(=S)c2nc3ccccc3[nH]2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-1H-benzimidazole-2-carbothioamide?
The InChIKey is XNGQZWJRKDZMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S/c1-10-7-8-12(11(2)9-10)19-16(20)15-17-13-5-3-4-6-14(13)18-15/h3-9H,1-2H3,(H,17,18)(H,19,20).
What are the key properties of N-(2,4-dimethylphenyl)-1H-benzimidazole-2-carbothioamide?
N-(2,4-dimethylphenyl)-1H-benzimidazole-2-carbothioamide has a molecular weight of 281.38 g/mol, XLogP of 3.97, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-1H-benzimidazole-2-carbothioamide is sourced from PubChem (CID 1328006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).