1-(3-chlorophenyl)-3-[3-(2-fluorophenyl)propanoylamino]thiourea

C16H15ClFN3OS — CID 9428355

IUPAC1-(3-chlorophenyl)-3-[3-(2-fluorophenyl)propanoylamino]thiourea
SMILESO=C(CCc1ccccc1F)NNC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C16H15ClFN3OS/c17-12-5-3-6-13(10-12)19-16(23)21-20-15(22)9-8-11-4-1-2-7-14(11)18/h1-7,10H,8-9H2,(H,20,22)(H2,19,21,23)
InChIKeyXUIHWZUJMDKQFB-UHFFFAOYSA-N
MW351.83 g/mol
LogP3.43
Rot. Bonds4

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

1-(3-chlorophenyl)-3-[3-(2-fluorophenyl)propanoylamino]thiourea (PubChem CID 9428355) has the molecular formula C16H15ClFN3OS and a molecular weight of 351.83 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[3-(2-fluorophenyl)propanoylamino]thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[3-(2-fluorophenyl)propanoylamino]thiourea
PubChem CID9428355
Molecular FormulaC16H15ClFN3OS
Molecular Weight351.83 g/mol
Exact Mass351.06
IUPAC Name1-(3-chlorophenyl)-3-[3-(2-fluorophenyl)propanoylamino]thiourea
SMILESO=C(CCc1ccccc1F)NNC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C16H15ClFN3OS/c17-12-5-3-6-13(10-12)19-16(23)21-20-15(22)9-8-11-4-1-2-7-14(11)18/h1-7,10H,8-9H2,(H,20,22)(H2,19,21,23)
InChIKeyXUIHWZUJMDKQFB-UHFFFAOYSA-N
XLogP3.43
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 53.43
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-(3-phenylpropanoylamino)thiourea
CID 9480196
1-(4-fluorophenyl)-3-[3-(2-fluorophenyl)propanoylamino]thiourea
CID 9427864
1-(3-chlorophenyl)-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea
CID 9480319
1-[3-(4-tert-butylphenyl)propanoylamino]-3-(3-chlorophenyl)thiourea
CID 9376702
1-[[2-(2-fluorophenyl)acetyl]amino]-3-phenylthiourea
CID 18269916
1-[[4-(4-acetylpiperazin-1-yl)-4-oxobutanoyl]amino]-3-(3-chlorophenyl)thiourea
CID 9376723
1-(3-chlorophenyl)-3-[4-(4-ethoxyphenoxy)butanoylamino]thiourea
CID 9480177
1-(3-chlorophenyl)-3-[3-(2-methylphenoxy)propanoylamino]thiourea
CID 9480040
1-(3-chlorophenyl)-3-[[4-oxo-4-(4-propylphenyl)butanoyl]amino]thiourea
CID 9480240
1-(3-chlorophenyl)-3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]thiourea
CID 9376944
N-[(3-chlorophenyl)carbamothioyl]-2-phenylacetamide
CID 916501
1-(3-chlorophenyl)-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]thiourea
CID 9298340

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[3-(2-fluorophenyl)propanoylamino]thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-[3-(2-fluorophenyl)propanoylamino]thiourea (CID 9428355) is 1-(3-chlorophenyl)-3-[3-(2-fluorophenyl)propanoylamino]thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[3-(2-fluorophenyl)propanoylamino]thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[3-(2-fluorophenyl)propanoylamino]thiourea is O=C(CCc1ccccc1F)NNC(=S)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[3-(2-fluorophenyl)propanoylamino]thiourea?
The InChIKey is XUIHWZUJMDKQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN3OS/c17-12-5-3-6-13(10-12)19-16(23)21-20-15(22)9-8-11-4-1-2-7-14(11)18/h1-7,10H,8-9H2,(H,20,22)(H2,19,21,23).
What are the key properties of 1-(3-chlorophenyl)-3-[3-(2-fluorophenyl)propanoylamino]thiourea?
1-(3-chlorophenyl)-3-[3-(2-fluorophenyl)propanoylamino]thiourea has a molecular weight of 351.83 g/mol, XLogP of 3.43, 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-(2-fluorophenyl)propanoylamino]thiourea is sourced from PubChem (CID 9428355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).