1-[(2-acetylpyridine-3-carbonyl)amino]-3-phenylthiourea

C15H14N4O2S — CID 88646511

IUPAC1-[(2-acetylpyridine-3-carbonyl)amino]-3-phenylthiourea
SMILESCC(=O)c1ncccc1C(=O)NNC(=S)Nc1ccccc1
InChIInChI=1S/C15H14N4O2S/c1-10(20)13-12(8-5-9-16-13)14(21)18-19-15(22)17-11-6-3-2-4-7-11/h2-9H,1H3,(H,18,21)(H2,17,19,22)
InChIKeyIEUGLVUUYMOSBU-UHFFFAOYSA-N
MW314.37 g/mol
LogP1.92
Rot. Bonds3

About 1-[(2-acetylpyridine-3-carbonyl)amino]-3-phenylthiourea

1-[(2-acetylpyridine-3-carbonyl)amino]-3-phenylthiourea (PubChem CID 88646511) has the molecular formula C15H14N4O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is 1-[(2-acetylpyridine-3-carbonyl)amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(2-acetylpyridine-3-carbonyl)amino]-3-phenylthiourea
PubChem CID88646511
Molecular FormulaC15H14N4O2S
Molecular Weight314.37 g/mol
Exact Mass314.08
IUPAC Name1-[(2-acetylpyridine-3-carbonyl)amino]-3-phenylthiourea
SMILESCC(=O)c1ncccc1C(=O)NNC(=S)Nc1ccccc1
InChIInChI=1S/C15H14N4O2S/c1-10(20)13-12(8-5-9-16-13)14(21)18-19-15(22)17-11-6-3-2-4-7-11/h2-9H,1H3,(H,18,21)(H2,17,19,22)
InChIKeyIEUGLVUUYMOSBU-UHFFFAOYSA-N
XLogP1.92
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 ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-acetylpyridine-3-carbonyl)amino]-3-(3-chlorophenyl)thiourea
CID 161440441
1-phenyl-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonylamino)thiourea
CID 58338482
1-[(2-chlorobenzoyl)amino]-3-phenylthiourea
CID 720612
N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]acetamide
CID 910312
2-[[(4-methylphenyl)carbamothioylamino]carbamoyl]benzoic acid
CID 730744
1-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-phenylthiourea
CID 842923
2-N,2-N-dimethyl-3-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-2,3-dicarboxamide
CID 87447399
N-[4-(acetylcarbamothioylamino)phenyl]-2-chloropyridine-3-carboxamide
CID 930095
1-phenyl-3-[(phenylcarbamothioylamino)carbamothioylamino]urea
CID 102154024
1-(4-chlorophenyl)-3-[(2-hydroxybenzoyl)amino]thiourea
CID 8669499
N-[4-[(phenylcarbamothioylamino)carbamoyl]-1,3-thiazol-2-yl]acetamide
CID 166005650
3-(pyridin-4-ylcarbamoyl)pyridine-2-carboxylic acid
CID 17296224

Frequently Asked Questions

What is the IUPAC name of 1-[(2-acetylpyridine-3-carbonyl)amino]-3-phenylthiourea?
The IUPAC name of 1-[(2-acetylpyridine-3-carbonyl)amino]-3-phenylthiourea (CID 88646511) is 1-[(2-acetylpyridine-3-carbonyl)amino]-3-phenylthiourea.
What is the SMILES notation for 1-[(2-acetylpyridine-3-carbonyl)amino]-3-phenylthiourea?
The canonical SMILES for 1-[(2-acetylpyridine-3-carbonyl)amino]-3-phenylthiourea is CC(=O)c1ncccc1C(=O)NNC(=S)Nc1ccccc1.
What is the InChIKey of 1-[(2-acetylpyridine-3-carbonyl)amino]-3-phenylthiourea?
The InChIKey is IEUGLVUUYMOSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2S/c1-10(20)13-12(8-5-9-16-13)14(21)18-19-15(22)17-11-6-3-2-4-7-11/h2-9H,1H3,(H,18,21)(H2,17,19,22).
What are the key properties of 1-[(2-acetylpyridine-3-carbonyl)amino]-3-phenylthiourea?
1-[(2-acetylpyridine-3-carbonyl)amino]-3-phenylthiourea has a molecular weight of 314.37 g/mol, XLogP of 1.92, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-acetylpyridine-3-carbonyl)amino]-3-phenylthiourea is sourced from PubChem (CID 88646511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).