1-[2-amino-4-(trifluoromethyl)phenyl]-3-(3-bromo-4-methylphenyl)thiourea

C15H13BrF3N3S — CID 175174384

IUPAC1-[2-amino-4-(trifluoromethyl)phenyl]-3-(3-bromo-4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccc(C(F)(F)F)cc2N)cc1Br
InChIInChI=1S/C15H13BrF3N3S/c1-8-2-4-10(7-11(8)16)21-14(23)22-13-5-3-9(6-12(13)20)15(17,18)19/h2-7H,20H2,1H3,(H2,21,22,23)
InChIKeyFKLTUQBFZUEVNN-UHFFFAOYSA-N
MW404.26 g/mol
LogP5.17
Rot. Bonds2

About 1-[2-amino-4-(trifluoromethyl)phenyl]-3-(3-bromo-4-methylphenyl)thiourea

1-[2-amino-4-(trifluoromethyl)phenyl]-3-(3-bromo-4-methylphenyl)thiourea (PubChem CID 175174384) has the molecular formula C15H13BrF3N3S and a molecular weight of 404.26 g/mol. Its IUPAC name is 1-[2-amino-4-(trifluoromethyl)phenyl]-3-(3-bromo-4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[2-amino-4-(trifluoromethyl)phenyl]-3-(3-bromo-4-methylphenyl)thiourea
PubChem CID175174384
Molecular FormulaC15H13BrF3N3S
Molecular Weight404.26 g/mol
Exact Mass403.00
IUPAC Name1-[2-amino-4-(trifluoromethyl)phenyl]-3-(3-bromo-4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccc(C(F)(F)F)cc2N)cc1Br
InChIInChI=1S/C15H13BrF3N3S/c1-8-2-4-10(7-11(8)16)21-14(23)22-13-5-3-9(6-12(13)20)15(17,18)19/h2-7H,20H2,1H3,(H2,21,22,23)
InChIKeyFKLTUQBFZUEVNN-UHFFFAOYSA-N
XLogP5.17
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.26
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-amino-4-(trifluoromethyl)phenyl]-3-(3-bromo-4-methylphenyl)thiourea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-(trifluoromethyl)phenyl]-3-(3-bromo-4-methylphenyl)thiourea?
The IUPAC name of 1-[2-amino-4-(trifluoromethyl)phenyl]-3-(3-bromo-4-methylphenyl)thiourea (CID 175174384) is 1-[2-amino-4-(trifluoromethyl)phenyl]-3-(3-bromo-4-methylphenyl)thiourea.
What is the SMILES notation for 1-[2-amino-4-(trifluoromethyl)phenyl]-3-(3-bromo-4-methylphenyl)thiourea?
The canonical SMILES for 1-[2-amino-4-(trifluoromethyl)phenyl]-3-(3-bromo-4-methylphenyl)thiourea is Cc1ccc(NC(=S)Nc2ccc(C(F)(F)F)cc2N)cc1Br.
What is the InChIKey of 1-[2-amino-4-(trifluoromethyl)phenyl]-3-(3-bromo-4-methylphenyl)thiourea?
The InChIKey is FKLTUQBFZUEVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF3N3S/c1-8-2-4-10(7-11(8)16)21-14(23)22-13-5-3-9(6-12(13)20)15(17,18)19/h2-7H,20H2,1H3,(H2,21,22,23).
What are the key properties of 1-[2-amino-4-(trifluoromethyl)phenyl]-3-(3-bromo-4-methylphenyl)thiourea?
1-[2-amino-4-(trifluoromethyl)phenyl]-3-(3-bromo-4-methylphenyl)thiourea has a molecular weight of 404.26 g/mol, XLogP of 5.17, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-(trifluoromethyl)phenyl]-3-(3-bromo-4-methylphenyl)thiourea is sourced from PubChem (CID 175174384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).