1-[3-(4-chlorophenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea

C17H16ClF3N2S — CID 100672636

IUPAC1-[3-(4-chlorophenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)NCCCc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H16ClF3N2S/c18-14-8-6-12(7-9-14)3-2-10-22-16(24)23-15-5-1-4-13(11-15)17(19,20)21/h1,4-9,11H,2-3,10H2,(H2,22,23,24)
InChIKeyQOLHLGWYSSYJQN-UHFFFAOYSA-N
MW372.84 g/mol
LogP5.28
Rot. Bonds5

About 1-[3-(4-chlorophenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea

1-[3-(4-chlorophenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 100672636) has the molecular formula C17H16ClF3N2S and a molecular weight of 372.84 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID100672636
Molecular FormulaC17H16ClF3N2S
Molecular Weight372.84 g/mol
Exact Mass372.07
IUPAC Name1-[3-(4-chlorophenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)NCCCc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H16ClF3N2S/c18-14-8-6-12(7-9-14)3-2-10-22-16(24)23-15-5-1-4-13(11-15)17(19,20)21/h1,4-9,11H,2-3,10H2,(H2,22,23,24)
InChIKeyQOLHLGWYSSYJQN-UHFFFAOYSA-N
XLogP5.28
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.84
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-propan-2-ylphenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100756561
1-(3-chlorophenyl)-3-[3-(4-fluorophenyl)propyl]thiourea
CID 100673593
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19676751
1-[(2,4-dichlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19649602
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-chlorophenyl)propyl]thiourea
CID 100673124
1-[3-(4-chlorophenyl)propyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100673188
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
1-[3-(4-chlorophenyl)propyl]-3-pyridin-4-ylthiourea
CID 100673409
1-(3-chloro-4-methylphenyl)-3-[3-(4-chlorophenyl)propyl]thiourea
CID 100672727
2-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2666418
N-(4-phenylbutyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 4583432
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-chlorophenyl)methyl]thiourea
CID 19649262

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[3-(4-chlorophenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 100672636) is 1-[3-(4-chlorophenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[3-(4-chlorophenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[3-(4-chlorophenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1cccc(NC(=S)NCCCc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[3-(4-chlorophenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is QOLHLGWYSSYJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N2S/c18-14-8-6-12(7-9-14)3-2-10-22-16(24)23-15-5-1-4-13(11-15)17(19,20)21/h1,4-9,11H,2-3,10H2,(H2,22,23,24).
What are the key properties of 1-[3-(4-chlorophenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
1-[3-(4-chlorophenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 372.84 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 100672636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).