1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenyl)methyl]thiourea

C15H10Cl3F3N2S — CID 3851473

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenyl)methyl]thiourea
SMILESFC(F)(F)c1cc(NC(=S)NCc2ccc(Cl)cc2Cl)ccc1Cl
InChIInChI=1S/C15H10Cl3F3N2S/c16-9-2-1-8(13(18)5-9)7-22-14(24)23-10-3-4-12(17)11(6-10)15(19,20)21/h1-6H,7H2,(H2,22,23,24)
InChIKeyGUKDTWPUSMAPHR-UHFFFAOYSA-N
MW413.68 g/mol
LogP6.15
Rot. Bonds3

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenyl)methyl]thiourea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenyl)methyl]thiourea (PubChem CID 3851473) has the molecular formula C15H10Cl3F3N2S and a molecular weight of 413.68 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenyl)methyl]thiourea
PubChem CID3851473
Molecular FormulaC15H10Cl3F3N2S
Molecular Weight413.68 g/mol
Exact Mass411.96
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenyl)methyl]thiourea
SMILESFC(F)(F)c1cc(NC(=S)NCc2ccc(Cl)cc2Cl)ccc1Cl
InChIInChI=1S/C15H10Cl3F3N2S/c16-9-2-1-8(13(18)5-9)7-22-14(24)23-10-3-4-12(17)11(6-10)15(19,20)21/h1-6H,7H2,(H2,22,23,24)
InChIKeyGUKDTWPUSMAPHR-UHFFFAOYSA-N
XLogP6.15
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.68
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenyl)methyl]thiourea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenyl)methyl]thiourea (CID 3851473) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenyl)methyl]thiourea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenyl)methyl]thiourea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenyl)methyl]thiourea is FC(F)(F)c1cc(NC(=S)NCc2ccc(Cl)cc2Cl)ccc1Cl.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenyl)methyl]thiourea?
The InChIKey is GUKDTWPUSMAPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl3F3N2S/c16-9-2-1-8(13(18)5-9)7-22-14(24)23-10-3-4-12(17)11(6-10)15(19,20)21/h1-6H,7H2,(H2,22,23,24).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenyl)methyl]thiourea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenyl)methyl]thiourea has a molecular weight of 413.68 g/mol, XLogP of 6.15, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2,4-dichlorophenyl)methyl]thiourea is sourced from PubChem (CID 3851473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).