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

C16H14ClF3N2OS — CID 100591102

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2-methoxyphenyl)methyl]thiourea
SMILESCOc1ccccc1CNC(=S)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H14ClF3N2OS/c1-23-14-5-3-2-4-10(14)9-21-15(24)22-11-6-7-13(17)12(8-11)16(18,19)20/h2-8H,9H2,1H3,(H2,21,22,24)
InChIKeyWSXFXZPMORVPBW-UHFFFAOYSA-N
MW374.82 g/mol
LogP4.85
Rot. Bonds4

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2-methoxyphenyl)methyl]thiourea (PubChem CID 100591102) has the molecular formula C16H14ClF3N2OS and a molecular weight of 374.82 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2-methoxyphenyl)methyl]thiourea
PubChem CID100591102
Molecular FormulaC16H14ClF3N2OS
Molecular Weight374.82 g/mol
Exact Mass374.05
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2-methoxyphenyl)methyl]thiourea
SMILESCOc1ccccc1CNC(=S)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H14ClF3N2OS/c1-23-14-5-3-2-4-10(14)9-21-15(24)22-11-6-7-13(17)12(8-11)16(18,19)20/h2-8H,9H2,1H3,(H2,21,22,24)
InChIKeyWSXFXZPMORVPBW-UHFFFAOYSA-N
XLogP4.85
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-(2-methoxyphenoxy)propan-2-yl]thiourea
CID 133217145
1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)thiourea
CID 3836543
1,3-bis[4-chloro-3-(trifluoromethyl)phenyl]thiourea
CID 4763346
1-(4-bromo-3-methylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea
CID 100591089
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[2-(2-methoxyphenyl)acetyl]hydrazinylidene]butanamide
CID 4546488
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea
CID 3717572
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,5-dimethoxyphenyl)acetamide
CID 92670451
1-(2,3-dichlorophenyl)-3-[(2-methoxyphenyl)methyl]thiourea
CID 19649544
1-(4-acetylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea
CID 19649551
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 2101244
methyl 3-[(2-methoxyphenyl)methylcarbamothioylamino]benzoate
CID 100591236
1-[(2-chlorophenyl)methyl]-3-(3,5-dimethoxyphenyl)thiourea
CID 800738

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2-methoxyphenyl)methyl]thiourea (CID 100591102) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2-methoxyphenyl)methyl]thiourea is COc1ccccc1CNC(=S)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2-methoxyphenyl)methyl]thiourea?
The InChIKey is WSXFXZPMORVPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N2OS/c1-23-14-5-3-2-4-10(14)9-21-15(24)22-11-6-7-13(17)12(8-11)16(18,19)20/h2-8H,9H2,1H3,(H2,21,22,24).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2-methoxyphenyl)methyl]thiourea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2-methoxyphenyl)methyl]thiourea has a molecular weight of 374.82 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 100591102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).