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

C15H12ClF3N2S — CID 3422914

IUPAC1-(3-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
SMILESFC(F)(F)c1ccc(CNC(=S)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C15H12ClF3N2S/c16-12-2-1-3-13(8-12)21-14(22)20-9-10-4-6-11(7-5-10)15(17,18)19/h1-8H,9H2,(H2,20,21,22)
InChIKeyDSMVHNQGRZVIIQ-UHFFFAOYSA-N
MW344.79 g/mol
LogP4.85
Rot. Bonds3

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

1-(3-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea (PubChem CID 3422914) has the molecular formula C15H12ClF3N2S and a molecular weight of 344.79 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
PubChem CID3422914
Molecular FormulaC15H12ClF3N2S
Molecular Weight344.79 g/mol
Exact Mass344.04
IUPAC Name1-(3-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
SMILESFC(F)(F)c1ccc(CNC(=S)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C15H12ClF3N2S/c16-12-2-1-3-13(8-12)21-14(22)20-9-10-4-6-11(7-5-10)15(17,18)19/h1-8H,9H2,(H2,20,21,22)
InChIKeyDSMVHNQGRZVIIQ-UHFFFAOYSA-N
XLogP4.85
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.79
LogP ≤ 54.85
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-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2807300
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-chlorophenyl)methyl]thiourea
CID 19649262
1-(3-chlorophenyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea
CID 3695859
1-[(2,4-dichlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19649602
1-(3-chlorophenyl)-3-[[4-(2-methylimidazol-1-yl)phenyl]methyl]thiourea
CID 100639847
1-(3-chlorophenyl)-3-ethylthiourea
CID 872568
1-(3-chlorophenyl)-3-[(2-chlorophenyl)methyl]thiourea
CID 5017956
1-[(3-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100627942
1-[(4-chloro-2-methylphenyl)methyl]-3-(3-chlorophenyl)thiourea
CID 3859229
1-[3-(4-chlorophenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100672636
1-(3-chlorophenyl)-3-(pyridin-1-ium-2-ylmethyl)thiourea
CID 4745732
2-[(3-chlorophenyl)carbamoylamino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 1057516

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea (CID 3422914) is 1-(3-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea is FC(F)(F)c1ccc(CNC(=S)Nc2cccc(Cl)c2)cc1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea?
The InChIKey is DSMVHNQGRZVIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N2S/c16-12-2-1-3-13(8-12)21-14(22)20-9-10-4-6-11(7-5-10)15(17,18)19/h1-8H,9H2,(H2,20,21,22).
What are the key properties of 1-(3-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea?
1-(3-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea has a molecular weight of 344.79 g/mol, XLogP of 4.85, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea is sourced from PubChem (CID 3422914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).