4-[3-(2-phenylethenylsulfanyl)propanoylamino]-1H-imidazole-5-carboxamide

C15H16N4O2S — CID 3554021

IUPAC4-[3-(2-phenylethenylsulfanyl)propanoylamino]-1H-imidazole-5-carboxamide
SMILESNC(=O)c1[nH]cnc1NC(=O)CCSC=Cc1ccccc1
InChIInChI=1S/C15H16N4O2S/c16-14(21)13-15(18-10-17-13)19-12(20)7-9-22-8-6-11-4-2-1-3-5-11/h1-6,8,10H,7,9H2,(H2,16,21)(H,17,18)(H,19,20)
InChIKeyWXSMAOGQAFHTMB-UHFFFAOYSA-N
MW316.39 g/mol
LogP2.24
Rot. Bonds7

About 4-[3-(2-phenylethenylsulfanyl)propanoylamino]-1H-imidazole-5-carboxamide

4-[3-(2-phenylethenylsulfanyl)propanoylamino]-1H-imidazole-5-carboxamide (PubChem CID 3554021) has the molecular formula C15H16N4O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is 4-[3-(2-phenylethenylsulfanyl)propanoylamino]-1H-imidazole-5-carboxamide.

Molecular Properties

Compound Name4-[3-(2-phenylethenylsulfanyl)propanoylamino]-1H-imidazole-5-carboxamide
PubChem CID3554021
Molecular FormulaC15H16N4O2S
Molecular Weight316.39 g/mol
Exact Mass316.10
IUPAC Name4-[3-(2-phenylethenylsulfanyl)propanoylamino]-1H-imidazole-5-carboxamide
SMILESNC(=O)c1[nH]cnc1NC(=O)CCSC=Cc1ccccc1
InChIInChI=1S/C15H16N4O2S/c16-14(21)13-15(18-10-17-13)19-12(20)7-9-22-8-6-11-4-2-1-3-5-11/h1-6,8,10H,7,9H2,(H2,16,21)(H,17,18)(H,19,20)
InChIKeyWXSMAOGQAFHTMB-UHFFFAOYSA-N
XLogP2.24
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-benzamido-1H-imidazole-5-carboxamide
CID 13223230
[4-[3-[(Z)-2-phenylethenyl]sulfanylpropanoylamino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate
CID 74225649
3-[4-[(5-carbamoyl-1H-imidazol-4-yl)sulfamoyl]phenyl]prop-2-enoic acid
CID 154759685
amino-[4-[2-[3-[(Z)-2-phenylethenyl]sulfanylpropanoylamino]ethyl]phenyl]methanediolate
CID 159115550
6-[(Z)-2-phenylethenyl]sulfanylhexan-2-one
CID 10561697
4-(propan-2-ylamino)-1H-imidazole-5-carboxamide
CID 58431037
4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazole-5-carboxamide
CID 161327614
4-[(3-methyl-2-pyridinyl)amino]-4-oxobutanoic acid
CID 810222
3-(2-amino-2-oxoethyl)sulfanyl-N-(1H-indazol-3-yl)propanamide
CID 60735680
4-(15N)azanyl-1H-imidazole-5-(14N)carboxamide
CID 101129871
4-[2-(trideuteriomethylimino)hydrazinyl]-1H-imidazole-5-carboxamide
CID 135804075
5-benzyl-1H-imidazole-4-carboxamide
CID 102170188

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-phenylethenylsulfanyl)propanoylamino]-1H-imidazole-5-carboxamide?
The IUPAC name of 4-[3-(2-phenylethenylsulfanyl)propanoylamino]-1H-imidazole-5-carboxamide (CID 3554021) is 4-[3-(2-phenylethenylsulfanyl)propanoylamino]-1H-imidazole-5-carboxamide.
What is the SMILES notation for 4-[3-(2-phenylethenylsulfanyl)propanoylamino]-1H-imidazole-5-carboxamide?
The canonical SMILES for 4-[3-(2-phenylethenylsulfanyl)propanoylamino]-1H-imidazole-5-carboxamide is NC(=O)c1[nH]cnc1NC(=O)CCSC=Cc1ccccc1.
What is the InChIKey of 4-[3-(2-phenylethenylsulfanyl)propanoylamino]-1H-imidazole-5-carboxamide?
The InChIKey is WXSMAOGQAFHTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S/c16-14(21)13-15(18-10-17-13)19-12(20)7-9-22-8-6-11-4-2-1-3-5-11/h1-6,8,10H,7,9H2,(H2,16,21)(H,17,18)(H,19,20).
What are the key properties of 4-[3-(2-phenylethenylsulfanyl)propanoylamino]-1H-imidazole-5-carboxamide?
4-[3-(2-phenylethenylsulfanyl)propanoylamino]-1H-imidazole-5-carboxamide has a molecular weight of 316.39 g/mol, XLogP of 2.24, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-phenylethenylsulfanyl)propanoylamino]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 3554021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).