1-[(2-acetylpyridine-3-carbonyl)amino]-3-(3-chlorophenyl)thiourea

C15H13ClN4O2S — CID 161440441

IUPAC1-[(2-acetylpyridine-3-carbonyl)amino]-3-(3-chlorophenyl)thiourea
SMILESCC(=O)c1ncccc1C(=O)NNC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C15H13ClN4O2S/c1-9(21)13-12(6-3-7-17-13)14(22)19-20-15(23)18-11-5-2-4-10(16)8-11/h2-8H,1H3,(H,19,22)(H2,18,20,23)
InChIKeyVZEVJXFDDVKYDE-UHFFFAOYSA-N
MW348.82 g/mol
LogP2.57
Rot. Bonds3

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

1-[(2-acetylpyridine-3-carbonyl)amino]-3-(3-chlorophenyl)thiourea (PubChem CID 161440441) has the molecular formula C15H13ClN4O2S and a molecular weight of 348.82 g/mol. Its IUPAC name is 1-[(2-acetylpyridine-3-carbonyl)amino]-3-(3-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-[(2-acetylpyridine-3-carbonyl)amino]-3-(3-chlorophenyl)thiourea
PubChem CID161440441
Molecular FormulaC15H13ClN4O2S
Molecular Weight348.82 g/mol
Exact Mass348.04
IUPAC Name1-[(2-acetylpyridine-3-carbonyl)amino]-3-(3-chlorophenyl)thiourea
SMILESCC(=O)c1ncccc1C(=O)NNC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C15H13ClN4O2S/c1-9(21)13-12(6-3-7-17-13)14(22)19-20-15(23)18-11-5-2-4-10(16)8-11/h2-8H,1H3,(H,19,22)(H2,18,20,23)
InChIKeyVZEVJXFDDVKYDE-UHFFFAOYSA-N
XLogP2.57
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.82
LogP ≤ 52.57
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-phenylthiourea
CID 88646511
1-(3-chlorophenyl)-3-[(2-hydroxybenzoyl)amino]thiourea
CID 155517349
1-(3-chlorophenyl)-3-[(4-methylsulfanylbenzoyl)amino]thiourea
CID 8638013
2-amino-N-(3-chlorophenyl)pyridine-3-carboxamide
CID 62155044
2-[(3-chlorophenyl)carbamothioylamino]benzoic acid
CID 91687128
1-[(2-chlorobenzoyl)amino]-3-phenylthiourea
CID 720612
1-[(4-butylbenzoyl)amino]-3-(3-chlorophenyl)thiourea
CID 9088059
N-[2-[(3-chlorophenyl)carbamothioylamino]ethyl]acetamide
CID 3872004
1-(3-chlorophenyl)-3-[(3-ethoxy-4-propoxybenzoyl)amino]thiourea
CID 9480076
2-[2-[2-[(3-chlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 25103982
N-(3-chlorophenyl)-6-methylquinoline-7-carboxamide
CID 142343847
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate
CID 23999720

Frequently Asked Questions

What is the IUPAC name of 1-[(2-acetylpyridine-3-carbonyl)amino]-3-(3-chlorophenyl)thiourea?
The IUPAC name of 1-[(2-acetylpyridine-3-carbonyl)amino]-3-(3-chlorophenyl)thiourea (CID 161440441) is 1-[(2-acetylpyridine-3-carbonyl)amino]-3-(3-chlorophenyl)thiourea.
What is the SMILES notation for 1-[(2-acetylpyridine-3-carbonyl)amino]-3-(3-chlorophenyl)thiourea?
The canonical SMILES for 1-[(2-acetylpyridine-3-carbonyl)amino]-3-(3-chlorophenyl)thiourea is CC(=O)c1ncccc1C(=O)NNC(=S)Nc1cccc(Cl)c1.
What is the InChIKey of 1-[(2-acetylpyridine-3-carbonyl)amino]-3-(3-chlorophenyl)thiourea?
The InChIKey is VZEVJXFDDVKYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O2S/c1-9(21)13-12(6-3-7-17-13)14(22)19-20-15(23)18-11-5-2-4-10(16)8-11/h2-8H,1H3,(H,19,22)(H2,18,20,23).
What are the key properties of 1-[(2-acetylpyridine-3-carbonyl)amino]-3-(3-chlorophenyl)thiourea?
1-[(2-acetylpyridine-3-carbonyl)amino]-3-(3-chlorophenyl)thiourea has a molecular weight of 348.82 g/mol, XLogP of 2.57, 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-(3-chlorophenyl)thiourea is sourced from PubChem (CID 161440441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).