3-[[2-(3-chlorophenyl)imidazol-1-yl]methyl]benzenecarbothioamide

C17H14ClN3S — CID 82559182

IUPAC3-[[2-(3-chlorophenyl)imidazol-1-yl]methyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(Cn2ccnc2-c2cccc(Cl)c2)c1
InChIInChI=1S/C17H14ClN3S/c18-15-6-2-5-14(10-15)17-20-7-8-21(17)11-12-3-1-4-13(9-12)16(19)22/h1-10H,11H2,(H2,19,22)
InChIKeyBBWSZDFXOWISDC-UHFFFAOYSA-N
MW327.84 g/mol
LogP3.89
Rot. Bonds4

About 3-[[2-(3-chlorophenyl)imidazol-1-yl]methyl]benzenecarbothioamide

3-[[2-(3-chlorophenyl)imidazol-1-yl]methyl]benzenecarbothioamide (PubChem CID 82559182) has the molecular formula C17H14ClN3S and a molecular weight of 327.84 g/mol. Its IUPAC name is 3-[[2-(3-chlorophenyl)imidazol-1-yl]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[[2-(3-chlorophenyl)imidazol-1-yl]methyl]benzenecarbothioamide
PubChem CID82559182
Molecular FormulaC17H14ClN3S
Molecular Weight327.84 g/mol
Exact Mass327.06
IUPAC Name3-[[2-(3-chlorophenyl)imidazol-1-yl]methyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(Cn2ccnc2-c2cccc(Cl)c2)c1
InChIInChI=1S/C17H14ClN3S/c18-15-6-2-5-14(10-15)17-20-7-8-21(17)11-12-3-1-4-13(9-12)16(19)22/h1-10H,11H2,(H2,19,22)
InChIKeyBBWSZDFXOWISDC-UHFFFAOYSA-N
XLogP3.89
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.84
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[[2-(3-chlorophenyl)imidazol-1-yl]methyl]benzenecarbothioamide?
The IUPAC name of 3-[[2-(3-chlorophenyl)imidazol-1-yl]methyl]benzenecarbothioamide (CID 82559182) is 3-[[2-(3-chlorophenyl)imidazol-1-yl]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[[2-(3-chlorophenyl)imidazol-1-yl]methyl]benzenecarbothioamide?
The canonical SMILES for 3-[[2-(3-chlorophenyl)imidazol-1-yl]methyl]benzenecarbothioamide is NC(=S)c1cccc(Cn2ccnc2-c2cccc(Cl)c2)c1.
What is the InChIKey of 3-[[2-(3-chlorophenyl)imidazol-1-yl]methyl]benzenecarbothioamide?
The InChIKey is BBWSZDFXOWISDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3S/c18-15-6-2-5-14(10-15)17-20-7-8-21(17)11-12-3-1-4-13(9-12)16(19)22/h1-10H,11H2,(H2,19,22).
What are the key properties of 3-[[2-(3-chlorophenyl)imidazol-1-yl]methyl]benzenecarbothioamide?
3-[[2-(3-chlorophenyl)imidazol-1-yl]methyl]benzenecarbothioamide has a molecular weight of 327.84 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-chlorophenyl)imidazol-1-yl]methyl]benzenecarbothioamide is sourced from PubChem (CID 82559182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).