1-[(5-chloro-2-hydroxybenzoyl)amino]-3-(4-fluorophenyl)thiourea

C14H11ClFN3O2S — CID 9096936

IUPAC1-[(5-chloro-2-hydroxybenzoyl)amino]-3-(4-fluorophenyl)thiourea
SMILESO=C(NNC(=S)Nc1ccc(F)cc1)c1cc(Cl)ccc1O
InChIInChI=1S/C14H11ClFN3O2S/c15-8-1-6-12(20)11(7-8)13(21)18-19-14(22)17-10-4-2-9(16)3-5-10/h1-7,20H,(H,18,21)(H2,17,19,22)
InChIKeyCQCWXOPVCOUFHR-UHFFFAOYSA-N
MW339.78 g/mol
LogP2.82
Rot. Bonds2

About 1-[(5-chloro-2-hydroxybenzoyl)amino]-3-(4-fluorophenyl)thiourea

1-[(5-chloro-2-hydroxybenzoyl)amino]-3-(4-fluorophenyl)thiourea (PubChem CID 9096936) has the molecular formula C14H11ClFN3O2S and a molecular weight of 339.78 g/mol. Its IUPAC name is 1-[(5-chloro-2-hydroxybenzoyl)amino]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(5-chloro-2-hydroxybenzoyl)amino]-3-(4-fluorophenyl)thiourea
PubChem CID9096936
Molecular FormulaC14H11ClFN3O2S
Molecular Weight339.78 g/mol
Exact Mass339.02
IUPAC Name1-[(5-chloro-2-hydroxybenzoyl)amino]-3-(4-fluorophenyl)thiourea
SMILESO=C(NNC(=S)Nc1ccc(F)cc1)c1cc(Cl)ccc1O
InChIInChI=1S/C14H11ClFN3O2S/c15-8-1-6-12(20)11(7-8)13(21)18-19-14(22)17-10-4-2-9(16)3-5-10/h1-7,20H,(H,18,21)(H2,17,19,22)
InChIKeyCQCWXOPVCOUFHR-UHFFFAOYSA-N
XLogP2.82
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-(4-chlorophenyl)-3-[(2-hydroxybenzoyl)amino]thiourea
CID 8669499
1-[[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]amino]-3-(4-methylphenyl)thiourea
CID 11596775
1-[(2-bromo-4-fluorobenzoyl)amino]-3-(4-chlorophenyl)thiourea
CID 9278661
1-[(5-bromo-2-hydroxybenzoyl)amino]-3-(4-bromophenyl)thiourea
CID 143729295
1-(3-chlorophenyl)-3-[(2-hydroxybenzoyl)amino]thiourea
CID 155517349
1-(4-fluorophenyl)-3-[[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoacetyl]amino]thiourea
CID 18270236
1-[(5-chloro-2-hydroxybenzoyl)amino]-3-(2-chloro-5-nitrophenyl)thiourea
CID 9096982
5-chloro-2-hydroxy-N-(3,4,5-trifluorophenyl)benzamide
CID 62812024
4-chloro-2-fluoro-N-(4-fluorophenyl)benzamide
CID 26687726
1-(4-chlorophenyl)-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]thiourea
CID 9469163
2-amino-5-chloro-N-(4-fluorophenyl)benzamide
CID 6481536
1-(4-chlorophenyl)-3-[[2-(difluoromethoxy)benzoyl]amino]thiourea
CID 998417

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-hydroxybenzoyl)amino]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[(5-chloro-2-hydroxybenzoyl)amino]-3-(4-fluorophenyl)thiourea (CID 9096936) is 1-[(5-chloro-2-hydroxybenzoyl)amino]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[(5-chloro-2-hydroxybenzoyl)amino]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[(5-chloro-2-hydroxybenzoyl)amino]-3-(4-fluorophenyl)thiourea is O=C(NNC(=S)Nc1ccc(F)cc1)c1cc(Cl)ccc1O.
What is the InChIKey of 1-[(5-chloro-2-hydroxybenzoyl)amino]-3-(4-fluorophenyl)thiourea?
The InChIKey is CQCWXOPVCOUFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN3O2S/c15-8-1-6-12(20)11(7-8)13(21)18-19-14(22)17-10-4-2-9(16)3-5-10/h1-7,20H,(H,18,21)(H2,17,19,22).
What are the key properties of 1-[(5-chloro-2-hydroxybenzoyl)amino]-3-(4-fluorophenyl)thiourea?
1-[(5-chloro-2-hydroxybenzoyl)amino]-3-(4-fluorophenyl)thiourea has a molecular weight of 339.78 g/mol, XLogP of 2.82, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-hydroxybenzoyl)amino]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 9096936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).