1-(4-chlorophenyl)-3-[(4-phenoxybenzoyl)amino]thiourea

C20H16ClN3O2S — CID 9469078

IUPAC1-(4-chlorophenyl)-3-[(4-phenoxybenzoyl)amino]thiourea
SMILESO=C(NNC(=S)Nc1ccc(Cl)cc1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C20H16ClN3O2S/c21-15-8-10-16(11-9-15)22-20(27)24-23-19(25)14-6-12-18(13-7-14)26-17-4-2-1-3-5-17/h1-13H,(H,23,25)(H2,22,24,27)
InChIKeyKNPZHTKGPMNKDF-UHFFFAOYSA-N
MW397.89 g/mol
LogP4.76
Rot. Bonds4

About 1-(4-chlorophenyl)-3-[(4-phenoxybenzoyl)amino]thiourea

1-(4-chlorophenyl)-3-[(4-phenoxybenzoyl)amino]thiourea (PubChem CID 9469078) has the molecular formula C20H16ClN3O2S and a molecular weight of 397.89 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(4-phenoxybenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(4-phenoxybenzoyl)amino]thiourea
PubChem CID9469078
Molecular FormulaC20H16ClN3O2S
Molecular Weight397.89 g/mol
Exact Mass397.07
IUPAC Name1-(4-chlorophenyl)-3-[(4-phenoxybenzoyl)amino]thiourea
SMILESO=C(NNC(=S)Nc1ccc(Cl)cc1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C20H16ClN3O2S/c21-15-8-10-16(11-9-15)22-20(27)24-23-19(25)14-6-12-18(13-7-14)26-17-4-2-1-3-5-17/h1-13H,(H,23,25)(H2,22,24,27)
InChIKeyKNPZHTKGPMNKDF-UHFFFAOYSA-N
XLogP4.76
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.89
LogP ≤ 54.76
H-Bond Donors ≤ 53
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-aminobenzoyl)amino]-3-(4-chlorophenyl)thiourea
CID 125468827
N-[4-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]benzamide
CID 1100705
N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-4-methylbenzamide
CID 1209279
N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]acetamide
CID 910312
1-(4-chlorophenyl)-3-[(4-cyanobenzoyl)amino]thiourea
CID 9469110
N'-[2-(4-chlorophenyl)acetyl]-4-phenoxybenzohydrazide
CID 31727117
4-bromo-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 2385205
4-[4-(benzamidocarbamoyl)phenoxy]-N'-benzoylbenzohydrazide
CID 21231530
N-(4-chlorophenyl)-4-(3-methylphenoxy)benzamide
CID 16650944
1-(4-chlorophenyl)-3-[(2-hydroxybenzoyl)amino]thiourea
CID 8669499
1-(4-ethylphenyl)-3-[[4-(phenoxymethyl)benzoyl]amino]thiourea
CID 8616375
1-(4-butylphenyl)-3-[(4-chlorobenzoyl)amino]thiourea
CID 4873620

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(4-phenoxybenzoyl)amino]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(4-phenoxybenzoyl)amino]thiourea (CID 9469078) is 1-(4-chlorophenyl)-3-[(4-phenoxybenzoyl)amino]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(4-phenoxybenzoyl)amino]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(4-phenoxybenzoyl)amino]thiourea is O=C(NNC(=S)Nc1ccc(Cl)cc1)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(4-phenoxybenzoyl)amino]thiourea?
The InChIKey is KNPZHTKGPMNKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O2S/c21-15-8-10-16(11-9-15)22-20(27)24-23-19(25)14-6-12-18(13-7-14)26-17-4-2-1-3-5-17/h1-13H,(H,23,25)(H2,22,24,27).
What are the key properties of 1-(4-chlorophenyl)-3-[(4-phenoxybenzoyl)amino]thiourea?
1-(4-chlorophenyl)-3-[(4-phenoxybenzoyl)amino]thiourea has a molecular weight of 397.89 g/mol, XLogP of 4.76, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(4-phenoxybenzoyl)amino]thiourea is sourced from PubChem (CID 9469078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).