1-benzyl-3-[5-chloro-2-(trifluoromethyl)phenyl]-1-[(2-fluorophenyl)methyl]thiourea

C22H17ClF4N2S — CID 44665630

IUPAC1-benzyl-3-[5-chloro-2-(trifluoromethyl)phenyl]-1-[(2-fluorophenyl)methyl]thiourea
SMILESFc1ccccc1CN(Cc1ccccc1)C(=S)Nc1cc(Cl)ccc1C(F)(F)F
InChIInChI=1S/C22H17ClF4N2S/c23-17-10-11-18(22(25,26)27)20(12-17)28-21(30)29(13-15-6-2-1-3-7-15)14-16-8-4-5-9-19(16)24/h1-12H,13-14H2,(H,28,30)
InChIKeyCZSYAHKXCFZHSC-UHFFFAOYSA-N
MW452.90 g/mol
LogP6.90
Rot. Bonds5

About 1-benzyl-3-[5-chloro-2-(trifluoromethyl)phenyl]-1-[(2-fluorophenyl)methyl]thiourea

1-benzyl-3-[5-chloro-2-(trifluoromethyl)phenyl]-1-[(2-fluorophenyl)methyl]thiourea (PubChem CID 44665630) has the molecular formula C22H17ClF4N2S and a molecular weight of 452.90 g/mol. Its IUPAC name is 1-benzyl-3-[5-chloro-2-(trifluoromethyl)phenyl]-1-[(2-fluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[5-chloro-2-(trifluoromethyl)phenyl]-1-[(2-fluorophenyl)methyl]thiourea
PubChem CID44665630
Molecular FormulaC22H17ClF4N2S
Molecular Weight452.90 g/mol
Exact Mass452.07
IUPAC Name1-benzyl-3-[5-chloro-2-(trifluoromethyl)phenyl]-1-[(2-fluorophenyl)methyl]thiourea
SMILESFc1ccccc1CN(Cc1ccccc1)C(=S)Nc1cc(Cl)ccc1C(F)(F)F
InChIInChI=1S/C22H17ClF4N2S/c23-17-10-11-18(22(25,26)27)20(12-17)28-21(30)29(13-15-6-2-1-3-7-15)14-16-8-4-5-9-19(16)24/h1-12H,13-14H2,(H,28,30)
InChIKeyCZSYAHKXCFZHSC-UHFFFAOYSA-N
XLogP6.90
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.90
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N',N'-dibenzyl-N-[4-chloro-2-(trifluoromethyl)phenyl]oxamide
CID 108523701
1-benzyl-3-(2,4-dichlorophenyl)-1-[(2-ethoxyphenyl)methyl]thiourea
CID 44665600
1-benzyl-1-[(2,4-dichlorophenyl)methyl]-3-(2,4-dimethylphenyl)thiourea
CID 3320668
5-chloro-2-fluoro-N-[[2-(trifluoromethyl)phenyl]methyl]aniline
CID 43385725
1-cyclopentyl-1-[(2-fluorophenyl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17132989
N'-benzyl-N-[4-chloro-2-(trifluoromethyl)phenyl]-N'-(2-hydroxyethyl)oxamide
CID 108523839
1-[(3-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17388204
3-[5-chloro-2-(trifluoromethyl)phenyl]-1-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]thiourea
CID 4123623
1-benzyl-3-(5-chloro-2-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea
CID 19630754
1-benzyl-3-(5-chloro-2-methylphenyl)-1-methylthiourea
CID 127514505
1-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17371088
1-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 4687198

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[5-chloro-2-(trifluoromethyl)phenyl]-1-[(2-fluorophenyl)methyl]thiourea?
The IUPAC name of 1-benzyl-3-[5-chloro-2-(trifluoromethyl)phenyl]-1-[(2-fluorophenyl)methyl]thiourea (CID 44665630) is 1-benzyl-3-[5-chloro-2-(trifluoromethyl)phenyl]-1-[(2-fluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-benzyl-3-[5-chloro-2-(trifluoromethyl)phenyl]-1-[(2-fluorophenyl)methyl]thiourea?
The canonical SMILES for 1-benzyl-3-[5-chloro-2-(trifluoromethyl)phenyl]-1-[(2-fluorophenyl)methyl]thiourea is Fc1ccccc1CN(Cc1ccccc1)C(=S)Nc1cc(Cl)ccc1C(F)(F)F.
What is the InChIKey of 1-benzyl-3-[5-chloro-2-(trifluoromethyl)phenyl]-1-[(2-fluorophenyl)methyl]thiourea?
The InChIKey is CZSYAHKXCFZHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF4N2S/c23-17-10-11-18(22(25,26)27)20(12-17)28-21(30)29(13-15-6-2-1-3-7-15)14-16-8-4-5-9-19(16)24/h1-12H,13-14H2,(H,28,30).
What are the key properties of 1-benzyl-3-[5-chloro-2-(trifluoromethyl)phenyl]-1-[(2-fluorophenyl)methyl]thiourea?
1-benzyl-3-[5-chloro-2-(trifluoromethyl)phenyl]-1-[(2-fluorophenyl)methyl]thiourea has a molecular weight of 452.90 g/mol, XLogP of 6.90, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[5-chloro-2-(trifluoromethyl)phenyl]-1-[(2-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 44665630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).