1-(4-fluorophenyl)-3-[3-(2-fluorophenyl)propanoylamino]thiourea

C16H15F2N3OS — CID 9427864

IUPAC1-(4-fluorophenyl)-3-[3-(2-fluorophenyl)propanoylamino]thiourea
SMILESO=C(CCc1ccccc1F)NNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C16H15F2N3OS/c17-12-6-8-13(9-7-12)19-16(23)21-20-15(22)10-5-11-3-1-2-4-14(11)18/h1-4,6-9H,5,10H2,(H,20,22)(H2,19,21,23)
InChIKeySGGDEWCPSIIPPA-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.92
Rot. Bonds4

About 1-(4-fluorophenyl)-3-[3-(2-fluorophenyl)propanoylamino]thiourea

1-(4-fluorophenyl)-3-[3-(2-fluorophenyl)propanoylamino]thiourea (PubChem CID 9427864) has the molecular formula C16H15F2N3OS and a molecular weight of 335.38 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[3-(2-fluorophenyl)propanoylamino]thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[3-(2-fluorophenyl)propanoylamino]thiourea
PubChem CID9427864
Molecular FormulaC16H15F2N3OS
Molecular Weight335.38 g/mol
Exact Mass335.09
IUPAC Name1-(4-fluorophenyl)-3-[3-(2-fluorophenyl)propanoylamino]thiourea
SMILESO=C(CCc1ccccc1F)NNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C16H15F2N3OS/c17-12-6-8-13(9-7-12)19-16(23)21-20-15(22)10-5-11-3-1-2-4-14(11)18/h1-4,6-9H,5,10H2,(H,20,22)(H2,19,21,23)
InChIKeySGGDEWCPSIIPPA-UHFFFAOYSA-N
XLogP2.92
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.92
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-(2-fluorophenyl)propanoylamino]thiourea
CID 9428355
1-[[2-(2-fluorophenyl)acetyl]amino]-3-phenylthiourea
CID 18269916
1-(4-fluorophenyl)-3-[(2-naphthalen-1-ylacetyl)amino]thiourea
CID 9469486
1-(4-fluorophenyl)-3-[(2-phenoxyacetyl)amino]thiourea
CID 730484
N-[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-2-naphthalen-1-ylacetamide
CID 9469312
1-(4-fluorophenyl)-3-[[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoacetyl]amino]thiourea
CID 18270236
3-(2-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 26716432
1-(4-fluorophenyl)-3-[(2-naphthalen-2-yloxyacetyl)amino]thiourea
CID 3490888
1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-3-(4-fluorophenyl)thiourea
CID 8635666
N-[4-(4-fluoroanilino)phenyl]-2-(2-fluorophenyl)acetamide
CID 112986867
N-[4-[3-(2-fluorophenyl)propanoylamino]phenyl]cyclopropanecarboxamide
CID 41266031
1-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(4-nitrophenyl)thiourea
CID 3844116

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[3-(2-fluorophenyl)propanoylamino]thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-[3-(2-fluorophenyl)propanoylamino]thiourea (CID 9427864) is 1-(4-fluorophenyl)-3-[3-(2-fluorophenyl)propanoylamino]thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[3-(2-fluorophenyl)propanoylamino]thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[3-(2-fluorophenyl)propanoylamino]thiourea is O=C(CCc1ccccc1F)NNC(=S)Nc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[3-(2-fluorophenyl)propanoylamino]thiourea?
The InChIKey is SGGDEWCPSIIPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N3OS/c17-12-6-8-13(9-7-12)19-16(23)21-20-15(22)10-5-11-3-1-2-4-14(11)18/h1-4,6-9H,5,10H2,(H,20,22)(H2,19,21,23).
What are the key properties of 1-(4-fluorophenyl)-3-[3-(2-fluorophenyl)propanoylamino]thiourea?
1-(4-fluorophenyl)-3-[3-(2-fluorophenyl)propanoylamino]thiourea has a molecular weight of 335.38 g/mol, XLogP of 2.92, 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-(2-fluorophenyl)propanoylamino]thiourea is sourced from PubChem (CID 9427864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).