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

C14H9BrClF3N2S — CID 19676098

IUPAC1-(4-bromophenyl)-3-[4-chloro-2-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cc(Cl)ccc1NC(=S)Nc1ccc(Br)cc1
InChIInChI=1S/C14H9BrClF3N2S/c15-8-1-4-10(5-2-8)20-13(22)21-12-6-3-9(16)7-11(12)14(17,18)19/h1-7H,(H2,20,21,22)
InChIKeyKOKJOUMMYLOPSR-UHFFFAOYSA-N
MW409.66 g/mol
LogP5.93
Rot. Bonds2

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

1-(4-bromophenyl)-3-[4-chloro-2-(trifluoromethyl)phenyl]thiourea (PubChem CID 19676098) has the molecular formula C14H9BrClF3N2S and a molecular weight of 409.66 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[4-chloro-2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[4-chloro-2-(trifluoromethyl)phenyl]thiourea
PubChem CID19676098
Molecular FormulaC14H9BrClF3N2S
Molecular Weight409.66 g/mol
Exact Mass407.93
IUPAC Name1-(4-bromophenyl)-3-[4-chloro-2-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cc(Cl)ccc1NC(=S)Nc1ccc(Br)cc1
InChIInChI=1S/C14H9BrClF3N2S/c15-8-1-4-10(5-2-8)20-13(22)21-12-6-3-9(16)7-11(12)14(17,18)19/h1-7H,(H2,20,21,22)
InChIKeyKOKJOUMMYLOPSR-UHFFFAOYSA-N
XLogP5.93
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.66
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(4-bromophenyl)-3-[4-chloro-2-(trifluoromethyl)phenyl]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-bromophenyl)-3-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]thiourea
CID 18982691
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylpropyl)thiourea
CID 19676134
1-(4-bromophenyl)-3-(2,4-difluorophenyl)thiourea
CID 683119
(Z)-N-(4-bromophenyl)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide
CID 108815960
2-(4-bromophenyl)sulfanyl-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 5140284
1-(3-chloro-4-fluorophenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea
CID 19687532
1-[1-(4-bromophenyl)ethyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 3866412
methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]-5-methylthiophene-3-carboxylate
CID 19676148
1-[4-chloro-2-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine
CID 55068877
1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea
CID 19649583
1,3-bis[4-chloro-3-(trifluoromethyl)phenyl]thiourea
CID 4763346
tert-butyl N-[2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]ethyl]carbamate
CID 84551483

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[4-chloro-2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(4-bromophenyl)-3-[4-chloro-2-(trifluoromethyl)phenyl]thiourea (CID 19676098) is 1-(4-bromophenyl)-3-[4-chloro-2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[4-chloro-2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-[4-chloro-2-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1cc(Cl)ccc1NC(=S)Nc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[4-chloro-2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is KOKJOUMMYLOPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClF3N2S/c15-8-1-4-10(5-2-8)20-13(22)21-12-6-3-9(16)7-11(12)14(17,18)19/h1-7H,(H2,20,21,22).
What are the key properties of 1-(4-bromophenyl)-3-[4-chloro-2-(trifluoromethyl)phenyl]thiourea?
1-(4-bromophenyl)-3-[4-chloro-2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 409.66 g/mol, XLogP of 5.93, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[4-chloro-2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 19676098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).