2-[(2-pyridin-3-ylimidazol-1-yl)methyl]benzenecarbothioamide

C16H14N4S — CID 82558948

IUPAC2-[(2-pyridin-3-ylimidazol-1-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccccc1Cn1ccnc1-c1cccnc1
InChIInChI=1S/C16H14N4S/c17-15(21)14-6-2-1-4-13(14)11-20-9-8-19-16(20)12-5-3-7-18-10-12/h1-10H,11H2,(H2,17,21)
InChIKeyYNCBNRPIFVDPHZ-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.63
Rot. Bonds4

About 2-[(2-pyridin-3-ylimidazol-1-yl)methyl]benzenecarbothioamide

2-[(2-pyridin-3-ylimidazol-1-yl)methyl]benzenecarbothioamide (PubChem CID 82558948) has the molecular formula C16H14N4S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-[(2-pyridin-3-ylimidazol-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[(2-pyridin-3-ylimidazol-1-yl)methyl]benzenecarbothioamide
PubChem CID82558948
Molecular FormulaC16H14N4S
Molecular Weight294.38 g/mol
Exact Mass294.09
IUPAC Name2-[(2-pyridin-3-ylimidazol-1-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccccc1Cn1ccnc1-c1cccnc1
InChIInChI=1S/C16H14N4S/c17-15(21)14-6-2-1-4-13(14)11-20-9-8-19-16(20)12-5-3-7-18-10-12/h1-10H,11H2,(H2,17,21)
InChIKeyYNCBNRPIFVDPHZ-UHFFFAOYSA-N
XLogP2.63
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-pyridin-3-ylimidazol-1-yl)methyl]aniline
CID 82558943
2-[[2-[(4-aminophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide
CID 82558661
2-[[2-[(2-methoxyphenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide
CID 82557961
4-[(2-pyridin-3-ylimidazol-1-yl)methyl]benzonitrile
CID 67058001
2-(2-phenylimidazol-1-yl)ethanethioamide
CID 61069936
2-[(2-pyridin-4-ylimidazol-1-yl)methyl]aniline
CID 82558959
2-[[2-(3-methoxyphenyl)imidazol-1-yl]methyl]benzoic acid
CID 82560569
2-[[2-(4-fluorophenyl)imidazol-1-yl]methyl]benzoic acid
CID 82560539
2-[[2-(2-morpholin-4-ylethyl)imidazol-1-yl]methyl]benzenecarbothioamide
CID 82558301
4-(2-phenylimidazol-1-yl)butanethioamide
CID 61069569
N,N-dimethyl-2-(2-pyridin-3-ylimidazol-1-yl)acetamide
CID 155915500
2-[[2-(4-tert-butylphenyl)imidazol-1-yl]methyl]benzoic acid
CID 82560688

Frequently Asked Questions

What is the IUPAC name of 2-[(2-pyridin-3-ylimidazol-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 2-[(2-pyridin-3-ylimidazol-1-yl)methyl]benzenecarbothioamide (CID 82558948) is 2-[(2-pyridin-3-ylimidazol-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 2-[(2-pyridin-3-ylimidazol-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 2-[(2-pyridin-3-ylimidazol-1-yl)methyl]benzenecarbothioamide is NC(=S)c1ccccc1Cn1ccnc1-c1cccnc1.
What is the InChIKey of 2-[(2-pyridin-3-ylimidazol-1-yl)methyl]benzenecarbothioamide?
The InChIKey is YNCBNRPIFVDPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4S/c17-15(21)14-6-2-1-4-13(14)11-20-9-8-19-16(20)12-5-3-7-18-10-12/h1-10H,11H2,(H2,17,21).
What are the key properties of 2-[(2-pyridin-3-ylimidazol-1-yl)methyl]benzenecarbothioamide?
2-[(2-pyridin-3-ylimidazol-1-yl)methyl]benzenecarbothioamide has a molecular weight of 294.38 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-pyridin-3-ylimidazol-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 82558948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).