1-(3-chlorophenyl)-3-(3-phenylpropanoylamino)thiourea

C16H16ClN3OS — CID 9480196

IUPAC1-(3-chlorophenyl)-3-(3-phenylpropanoylamino)thiourea
SMILESO=C(CCc1ccccc1)NNC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C16H16ClN3OS/c17-13-7-4-8-14(11-13)18-16(22)20-19-15(21)10-9-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H,19,21)(H2,18,20,22)
InChIKeyDTFAGJGJSQABCK-UHFFFAOYSA-N
MW333.84 g/mol
LogP3.29
Rot. Bonds4

About 1-(3-chlorophenyl)-3-(3-phenylpropanoylamino)thiourea

1-(3-chlorophenyl)-3-(3-phenylpropanoylamino)thiourea (PubChem CID 9480196) has the molecular formula C16H16ClN3OS and a molecular weight of 333.84 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(3-phenylpropanoylamino)thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(3-phenylpropanoylamino)thiourea
PubChem CID9480196
Molecular FormulaC16H16ClN3OS
Molecular Weight333.84 g/mol
Exact Mass333.07
IUPAC Name1-(3-chlorophenyl)-3-(3-phenylpropanoylamino)thiourea
SMILESO=C(CCc1ccccc1)NNC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C16H16ClN3OS/c17-13-7-4-8-14(11-13)18-16(22)20-19-15(21)10-9-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H,19,21)(H2,18,20,22)
InChIKeyDTFAGJGJSQABCK-UHFFFAOYSA-N
XLogP3.29
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[3-(4-tert-butylphenyl)propanoylamino]-3-(3-chlorophenyl)thiourea
CID 9376702
1-(3-chlorophenyl)-3-[3-(2-fluorophenyl)propanoylamino]thiourea
CID 9428355
1-(3-phenylpropanoylamino)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 17371957
1-(2,5-dichlorophenyl)-3-(3-phenylpropanoylamino)thiourea
CID 17371965
1-(3-chlorophenyl)-3-[[4-oxo-4-(4-propylphenyl)butanoyl]amino]thiourea
CID 9480240
3-(3-chlorophenyl)-N-phenylpropanamide
CID 1407295
3-chloro-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17223177
N-[(3-chlorophenyl)carbamothioyl]-2-phenylacetamide
CID 916501
1-(3-chlorophenyl)-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea
CID 9480319
3-phenyl-N-[3-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
CID 17223129
1-(3-chlorophenyl)-3-[3-(2-methylphenoxy)propanoylamino]thiourea
CID 9480040
2,4-dichloro-N-[(3-phenylpropanoylamino)carbamothioyl]benzamide
CID 3505238

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(3-phenylpropanoylamino)thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-(3-phenylpropanoylamino)thiourea (CID 9480196) is 1-(3-chlorophenyl)-3-(3-phenylpropanoylamino)thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(3-phenylpropanoylamino)thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-(3-phenylpropanoylamino)thiourea is O=C(CCc1ccccc1)NNC(=S)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-(3-phenylpropanoylamino)thiourea?
The InChIKey is DTFAGJGJSQABCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3OS/c17-13-7-4-8-14(11-13)18-16(22)20-19-15(21)10-9-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H,19,21)(H2,18,20,22).
What are the key properties of 1-(3-chlorophenyl)-3-(3-phenylpropanoylamino)thiourea?
1-(3-chlorophenyl)-3-(3-phenylpropanoylamino)thiourea has a molecular weight of 333.84 g/mol, XLogP of 3.29, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(3-phenylpropanoylamino)thiourea is sourced from PubChem (CID 9480196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).