1-(3-chlorophenyl)-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea

C15H13ClFN3OS — CID 9480319

IUPAC1-(3-chlorophenyl)-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea
SMILESO=C(Cc1cccc(F)c1)NNC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C15H13ClFN3OS/c16-11-4-2-6-13(9-11)18-15(22)20-19-14(21)8-10-3-1-5-12(17)7-10/h1-7,9H,8H2,(H,19,21)(H2,18,20,22)
InChIKeyHSOQAIYJPPFCPU-UHFFFAOYSA-N
MW337.81 g/mol
LogP3.04
Rot. Bonds3

About 1-(3-chlorophenyl)-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea

1-(3-chlorophenyl)-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea (PubChem CID 9480319) has the molecular formula C15H13ClFN3OS and a molecular weight of 337.81 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea
PubChem CID9480319
Molecular FormulaC15H13ClFN3OS
Molecular Weight337.81 g/mol
Exact Mass337.05
IUPAC Name1-(3-chlorophenyl)-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea
SMILESO=C(Cc1cccc(F)c1)NNC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C15H13ClFN3OS/c16-11-4-2-6-13(9-11)18-15(22)20-19-14(21)8-10-3-1-5-12(17)7-10/h1-7,9H,8H2,(H,19,21)(H2,18,20,22)
InChIKeyHSOQAIYJPPFCPU-UHFFFAOYSA-N
XLogP3.04
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 53.04
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-chlorophenyl)-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]thiourea
CID 9298340
1-(3-chlorophenyl)-3-(3-phenylpropanoylamino)thiourea
CID 9480196
1-(3-chlorophenyl)-3-[3-(2-fluorophenyl)propanoylamino]thiourea
CID 9428355
N-[(3-chlorophenyl)carbamothioyl]-2-phenylacetamide
CID 916501
1-(2,3-dimethylphenyl)-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea
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1-(3-chlorophenyl)-3-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]thiourea
CID 9376927
N-(3-chlorophenyl)-2-(3-methylphenyl)acetamide
CID 9497443
1-[3-(4-tert-butylphenyl)propanoylamino]-3-(3-chlorophenyl)thiourea
CID 9376702
2-[(R)-(3-chlorophenyl)methylsulfinyl]-N-(3-fluorophenyl)acetamide
CID 95169102
1-(3-chlorophenyl)-3-[[4-oxo-4-(4-propylphenyl)butanoyl]amino]thiourea
CID 9480240
1-(3-chlorophenyl)-3-[(2-hydroxybenzoyl)amino]thiourea
CID 155517349
1-(3-chlorophenyl)-3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]thiourea
CID 9376715

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea (CID 9480319) is 1-(3-chlorophenyl)-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea is O=C(Cc1cccc(F)c1)NNC(=S)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea?
The InChIKey is HSOQAIYJPPFCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN3OS/c16-11-4-2-6-13(9-11)18-15(22)20-19-14(21)8-10-3-1-5-12(17)7-10/h1-7,9H,8H2,(H,19,21)(H2,18,20,22).
What are the key properties of 1-(3-chlorophenyl)-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea?
1-(3-chlorophenyl)-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea has a molecular weight of 337.81 g/mol, XLogP of 3.04, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea is sourced from PubChem (CID 9480319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).