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

C16H11ClF6N2OS — CID 3717572

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea
SMILESFC(F)(F)Oc1cccc(CNC(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C16H11ClF6N2OS/c17-13-5-4-10(7-12(13)15(18,19)20)25-14(27)24-8-9-2-1-3-11(6-9)26-16(21,22)23/h1-7H,8H2,(H2,24,25,27)
InChIKeyARDREEMTEUJDRT-UHFFFAOYSA-N
MW428.79 g/mol
LogP5.74
Rot. Bonds4

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea (PubChem CID 3717572) has the molecular formula C16H11ClF6N2OS and a molecular weight of 428.79 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea
PubChem CID3717572
Molecular FormulaC16H11ClF6N2OS
Molecular Weight428.79 g/mol
Exact Mass428.02
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea
SMILESFC(F)(F)Oc1cccc(CNC(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C16H11ClF6N2OS/c17-13-5-4-10(7-12(13)15(18,19)20)25-14(27)24-8-9-2-1-3-11(6-9)26-16(21,22)23/h1-7H,8H2,(H2,24,25,27)
InChIKeyARDREEMTEUJDRT-UHFFFAOYSA-N
XLogP5.74
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.79
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chloro-2,5-dimethoxyphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea
CID 3786652
1,3-bis[4-chloro-3-(trifluoromethyl)phenyl]thiourea
CID 4763346
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2-methoxyphenyl)methyl]thiourea
CID 100591102
1-(3-chloro-4-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
CID 3865446
1-(4-chlorophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53365208
1-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488807
N-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]methyl]phenyl]thiadiazole-4-carboxamide
CID 57233891
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylthiourea;hydroiodide
CID 87582100
N-benzyl-N'-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide
CID 108945335
1-(2-methoxy-5-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea
CID 3865117
1-tert-butyl-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea
CID 100582048
1-(3-chloro-4-methylphenyl)-3-[(3-propan-2-yloxyphenyl)methyl]thiourea
CID 100665632

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea (CID 3717572) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea is FC(F)(F)Oc1cccc(CNC(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea?
The InChIKey is ARDREEMTEUJDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF6N2OS/c17-13-5-4-10(7-12(13)15(18,19)20)25-14(27)24-8-9-2-1-3-11(6-9)26-16(21,22)23/h1-7H,8H2,(H2,24,25,27).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea has a molecular weight of 428.79 g/mol, XLogP of 5.74, 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-[[3-(trifluoromethoxy)phenyl]methyl]thiourea is sourced from PubChem (CID 3717572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).