1-(4-fluorophenyl)-3-(3-phenylpropanoylamino)thiourea

C16H16FN3OS — CID 730482

IUPAC1-(4-fluorophenyl)-3-(3-phenylpropanoylamino)thiourea
SMILESO=C(CCc1ccccc1)NNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C16H16FN3OS/c17-13-7-9-14(10-8-13)18-16(22)20-19-15(21)11-6-12-4-2-1-3-5-12/h1-5,7-10H,6,11H2,(H,19,21)(H2,18,20,22)
InChIKeyCSGOCDPMYZCYSG-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.78
Rot. Bonds4

About 1-(4-fluorophenyl)-3-(3-phenylpropanoylamino)thiourea

1-(4-fluorophenyl)-3-(3-phenylpropanoylamino)thiourea (PubChem CID 730482) has the molecular formula C16H16FN3OS and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(3-phenylpropanoylamino)thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(3-phenylpropanoylamino)thiourea
PubChem CID730482
Molecular FormulaC16H16FN3OS
Molecular Weight317.39 g/mol
Exact Mass317.10
IUPAC Name1-(4-fluorophenyl)-3-(3-phenylpropanoylamino)thiourea
SMILESO=C(CCc1ccccc1)NNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C16H16FN3OS/c17-13-7-9-14(10-8-13)18-16(22)20-19-15(21)11-6-12-4-2-1-3-5-12/h1-5,7-10H,6,11H2,(H,19,21)(H2,18,20,22)
InChIKeyCSGOCDPMYZCYSG-UHFFFAOYSA-N
XLogP2.78
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.78
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-Benzoyl-4-phenyl-3-thiosemicarbazide
CID 735919
4-(4-Fluorophenyl)-N-[4-(2-hydrazinylethyl)phenyl]butanamide sulfate salt (12g)
CID 77014312
N-phenyl-2-(3-phenylpropanoyl)hydrazinecarboxamide
CID 730631
1-[[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]amino]-3-(4-fluorophenyl)thiourea
CID 916016
N-[(4-fluorophenyl)carbamothioyl]cyclohexanecarboxamide
CID 886080
1-(Cyclopropanecarbonylamino)-3-(4-propan-2-ylphenyl)thiourea
CID 1946611
2-(cyclopropylcarbonyl)-N-[2-(trifluoromethyl)phenyl]-1-hydrazinecarbothioamide
CID 2730250
2-(cyclohexylcarbonyl)-N-phenylhydrazinecarbothioamide
CID 3135493
1-(4-fluorophenyl)-3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]thiourea
CID 11900269
N-{[(2-ethylphenyl)amino]carbonylamino}-3-phenylpropanamide
CID 24818633
N-{[(2,5-dimethylphenyl)amino]carbonylamino}-3-phenylpropanamide
CID 24818638
N-{[N-(3-methylphenyl)carbamoyl]amino}-3-phenylpropanamide
CID 24818639

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(3-phenylpropanoylamino)thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-(3-phenylpropanoylamino)thiourea (CID 730482) is 1-(4-fluorophenyl)-3-(3-phenylpropanoylamino)thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(3-phenylpropanoylamino)thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-(3-phenylpropanoylamino)thiourea is O=C(CCc1ccccc1)NNC(=S)Nc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(3-phenylpropanoylamino)thiourea?
The InChIKey is CSGOCDPMYZCYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3OS/c17-13-7-9-14(10-8-13)18-16(22)20-19-15(21)11-6-12-4-2-1-3-5-12/h1-5,7-10H,6,11H2,(H,19,21)(H2,18,20,22).
What are the key properties of 1-(4-fluorophenyl)-3-(3-phenylpropanoylamino)thiourea?
1-(4-fluorophenyl)-3-(3-phenylpropanoylamino)thiourea has a molecular weight of 317.39 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(3-phenylpropanoylamino)thiourea is sourced from PubChem (CID 730482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).