1-[2-(4-chlorophenyl)ethyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea

C17H15ClF4N2S — CID 3809296

IUPAC1-[2-(4-chlorophenyl)ethyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea
SMILESFc1cc(CNC(=S)NCCc2ccc(Cl)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H15ClF4N2S/c18-14-3-1-11(2-4-14)5-6-23-16(25)24-10-12-7-13(17(20,21)22)9-15(19)8-12/h1-4,7-9H,5-6,10H2,(H2,23,24,25)
InChIKeyQOHAGKAPSHHGKH-UHFFFAOYSA-N
MW390.83 g/mol
LogP4.70
Rot. Bonds5

About 1-[2-(4-chlorophenyl)ethyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea

1-[2-(4-chlorophenyl)ethyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea (PubChem CID 3809296) has the molecular formula C17H15ClF4N2S and a molecular weight of 390.83 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea
PubChem CID3809296
Molecular FormulaC17H15ClF4N2S
Molecular Weight390.83 g/mol
Exact Mass390.06
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea
SMILESFc1cc(CNC(=S)NCCc2ccc(Cl)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H15ClF4N2S/c18-14-3-1-11(2-4-14)5-6-23-16(25)24-10-12-7-13(17(20,21)22)9-15(19)8-12/h1-4,7-9H,5-6,10H2,(H2,23,24,25)
InChIKeyQOHAGKAPSHHGKH-UHFFFAOYSA-N
XLogP4.70
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.83
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-chlorophenyl)ethyl]thiourea
CID 3799200
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-chlorophenyl)methyl]thiourea
CID 19649262
1-(2-bromo-4-fluorophenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea
CID 3309595
1-(4-butyl-2-methylphenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea
CID 3854147
1-(1,3-benzodioxol-5-yl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea
CID 5220289
3-chloro-4-fluoro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline
CID 115350293
1-[3-(4-chlorophenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100672636
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 20717933
2-(4-chlorophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 26594302
1-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea
CID 8669388
1-(2-hydroxyethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea
CID 12622964
1-[(3-chloro-4-fluorophenyl)methyl]-3-propylthiourea
CID 115602047

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea (CID 3809296) is 1-[2-(4-chlorophenyl)ethyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea is Fc1cc(CNC(=S)NCCc2ccc(Cl)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea?
The InChIKey is QOHAGKAPSHHGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF4N2S/c18-14-3-1-11(2-4-14)5-6-23-16(25)24-10-12-7-13(17(20,21)22)9-15(19)8-12/h1-4,7-9H,5-6,10H2,(H2,23,24,25).
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea?
1-[2-(4-chlorophenyl)ethyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea has a molecular weight of 390.83 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea is sourced from PubChem (CID 3809296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).