N-[4-(acetylcarbamothioylamino)phenyl]pyridine-3-carboxamide

C15H14N4O2S — CID 930177

IUPACN-[4-(acetylcarbamothioylamino)phenyl]pyridine-3-carboxamide
SMILESCC(=O)NC(=S)Nc1ccc(NC(=O)c2cccnc2)cc1
InChIInChI=1S/C15H14N4O2S/c1-10(20)17-15(22)19-13-6-4-12(5-7-13)18-14(21)11-3-2-8-16-9-11/h2-9H,1H3,(H,18,21)(H2,17,19,20,22)
InChIKeyGQLALWXRNCEAEI-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.17
Rot. Bonds3

About N-[4-(acetylcarbamothioylamino)phenyl]pyridine-3-carboxamide

N-[4-(acetylcarbamothioylamino)phenyl]pyridine-3-carboxamide (PubChem CID 930177) has the molecular formula C15H14N4O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is N-[4-(acetylcarbamothioylamino)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(acetylcarbamothioylamino)phenyl]pyridine-3-carboxamide
PubChem CID930177
Molecular FormulaC15H14N4O2S
Molecular Weight314.37 g/mol
Exact Mass314.08
IUPAC NameN-[4-(acetylcarbamothioylamino)phenyl]pyridine-3-carboxamide
SMILESCC(=O)NC(=S)Nc1ccc(NC(=O)c2cccnc2)cc1
InChIInChI=1S/C15H14N4O2S/c1-10(20)17-15(22)19-13-6-4-12(5-7-13)18-14(21)11-3-2-8-16-9-11/h2-9H,1H3,(H,18,21)(H2,17,19,20,22)
InChIKeyGQLALWXRNCEAEI-UHFFFAOYSA-N
XLogP2.17
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetamidophenyl)pyridine-3-carboxamide
CID 766053
N-[4-[3-oxo-2-[4-(pyridine-3-carbonylamino)phenyl]butan-2-yl]phenyl]pyridine-3-carboxamide
CID 154193724
N-(4-fluorophenyl)pyridine-3-carboxamide;hydrochloride
CID 110756411
N-[4-(acetylcarbamothioylamino)phenyl]-4-bromobenzamide
CID 5121140
N-[[4-(carbamoylsulfamoyl)phenyl]carbamothioyl]pyridine-3-carboxamide
CID 6611245
N-[4-(propan-2-ylcarbamoyl)phenyl]pyridine-3-carboxamide
CID 26157561
N-[4-(acetylcarbamothioylamino)phenyl]-2-chloropyridine-3-carboxamide
CID 930095
N-[4-(acetylcarbamothioylamino)phenyl]-3-ethoxybenzamide
CID 4636699
N-[4-[[(2,3-dimethylphenyl)carbamothioylamino]carbamoyl]phenyl]pyridine-3-carboxamide
CID 10598173
2-methyl-2-[4-(pyridine-3-carbonylamino)phenyl]propanoic acid
CID 75539634
N-[(4-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide
CID 1297746
N-[4-(3-methoxyanilino)phenyl]pyridine-3-carboxamide
CID 112987448

Frequently Asked Questions

What is the IUPAC name of N-[4-(acetylcarbamothioylamino)phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[4-(acetylcarbamothioylamino)phenyl]pyridine-3-carboxamide (CID 930177) is N-[4-(acetylcarbamothioylamino)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-(acetylcarbamothioylamino)phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-(acetylcarbamothioylamino)phenyl]pyridine-3-carboxamide is CC(=O)NC(=S)Nc1ccc(NC(=O)c2cccnc2)cc1.
What is the InChIKey of N-[4-(acetylcarbamothioylamino)phenyl]pyridine-3-carboxamide?
The InChIKey is GQLALWXRNCEAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2S/c1-10(20)17-15(22)19-13-6-4-12(5-7-13)18-14(21)11-3-2-8-16-9-11/h2-9H,1H3,(H,18,21)(H2,17,19,20,22).
What are the key properties of N-[4-(acetylcarbamothioylamino)phenyl]pyridine-3-carboxamide?
N-[4-(acetylcarbamothioylamino)phenyl]pyridine-3-carboxamide has a molecular weight of 314.37 g/mol, XLogP of 2.17, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(acetylcarbamothioylamino)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 930177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).