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

C15H11Cl2F3N2S — CID 19649602

IUPAC1-[(2,4-dichlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)NCc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C15H11Cl2F3N2S/c16-11-5-4-9(13(17)7-11)8-21-14(23)22-12-3-1-2-10(6-12)15(18,19)20/h1-7H,8H2,(H2,21,22,23)
InChIKeyMJEQURJJHBPRQG-UHFFFAOYSA-N
MW379.23 g/mol
LogP5.50
Rot. Bonds3

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

1-[(2,4-dichlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 19649602) has the molecular formula C15H11Cl2F3N2S and a molecular weight of 379.23 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID19649602
Molecular FormulaC15H11Cl2F3N2S
Molecular Weight379.23 g/mol
Exact Mass378.00
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)NCc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C15H11Cl2F3N2S/c16-11-5-4-9(13(17)7-11)8-21-14(23)22-12-3-1-2-10(6-12)15(18,19)20/h1-7H,8H2,(H2,21,22,23)
InChIKeyMJEQURJJHBPRQG-UHFFFAOYSA-N
XLogP5.50
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.23
LogP ≤ 55.50
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-[3-(4-chlorophenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100672636
1-(3-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
CID 3422914
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea
CID 19344361
3-(2,4-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 100605483
1-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2807300
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
1-(3-chlorophenyl)-3-[(2-chlorophenyl)methyl]thiourea
CID 5017956
(2,4-dichlorophenyl)methyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 4162168
1-[(2,4-dichlorophenyl)methyl]-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiourea
CID 3773281
1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea
CID 19649583
1-[(4-chloro-2-methylphenyl)methyl]-3-(3-chlorophenyl)thiourea
CID 3859229
2-[(2,4-dichlorophenyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 94848227

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 19649602) is 1-[(2,4-dichlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1cccc(NC(=S)NCc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is MJEQURJJHBPRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2F3N2S/c16-11-5-4-9(13(17)7-11)8-21-14(23)22-12-3-1-2-10(6-12)15(18,19)20/h1-7H,8H2,(H2,21,22,23).
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
1-[(2,4-dichlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 379.23 g/mol, XLogP of 5.50, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 19649602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).