1-(3-phenylpropanoylamino)-3-[3-(trifluoromethyl)phenyl]thiourea

C17H16F3N3OS — CID 17371957

IUPAC1-(3-phenylpropanoylamino)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESO=C(CCc1ccccc1)NNC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H16F3N3OS/c18-17(19,20)13-7-4-8-14(11-13)21-16(25)23-22-15(24)10-9-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H,22,24)(H2,21,23,25)
InChIKeyDWLWAGODTHQHRL-UHFFFAOYSA-N
MW367.40 g/mol
LogP3.66
Rot. Bonds4

About 1-(3-phenylpropanoylamino)-3-[3-(trifluoromethyl)phenyl]thiourea

1-(3-phenylpropanoylamino)-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 17371957) has the molecular formula C17H16F3N3OS and a molecular weight of 367.40 g/mol. Its IUPAC name is 1-(3-phenylpropanoylamino)-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(3-phenylpropanoylamino)-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID17371957
Molecular FormulaC17H16F3N3OS
Molecular Weight367.40 g/mol
Exact Mass367.10
IUPAC Name1-(3-phenylpropanoylamino)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESO=C(CCc1ccccc1)NNC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H16F3N3OS/c18-17(19,20)13-7-4-8-14(11-13)21-16(25)23-22-15(24)10-9-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H,22,24)(H2,21,23,25)
InChIKeyDWLWAGODTHQHRL-UHFFFAOYSA-N
XLogP3.66
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.66
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-[(2-isocyanoacetyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 153489287
N-[3-[[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]amino]phenyl]-3-phenylpropanamide
CID 54837317
1-[3-(4-tert-butylphenyl)propanoylamino]-3-(3-chlorophenyl)thiourea
CID 9376702
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
3-[(2-phenylacetyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26168214
N'-(4-phenylbutan-2-ylideneamino)-N-[3-(trifluoromethyl)phenyl]oxamide
CID 3105090
3-phenyl-N-[3-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
CID 17223129
3-phenyl-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]propanamide
CID 1304359
4-tert-butyl-N-[2-oxo-2-[2-[[3-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]ethyl]benzamide
CID 43948662
1-[[2,2-bis(ethylsulfanyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 5214306
N-(4-phenylbutyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 4583432

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylpropanoylamino)-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(3-phenylpropanoylamino)-3-[3-(trifluoromethyl)phenyl]thiourea (CID 17371957) is 1-(3-phenylpropanoylamino)-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(3-phenylpropanoylamino)-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(3-phenylpropanoylamino)-3-[3-(trifluoromethyl)phenyl]thiourea is O=C(CCc1ccccc1)NNC(=S)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(3-phenylpropanoylamino)-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is DWLWAGODTHQHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3OS/c18-17(19,20)13-7-4-8-14(11-13)21-16(25)23-22-15(24)10-9-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H,22,24)(H2,21,23,25).
What are the key properties of 1-(3-phenylpropanoylamino)-3-[3-(trifluoromethyl)phenyl]thiourea?
1-(3-phenylpropanoylamino)-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 367.40 g/mol, XLogP of 3.66, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylpropanoylamino)-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 17371957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).