4-bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide

C12H12BrF3N2S — CID 114903042

IUPAC4-bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide
SMILESNC(=S)c1ccc(Br)cc1N(CC(F)(F)F)C1CC1
InChIInChI=1S/C12H12BrF3N2S/c13-7-1-4-9(11(17)19)10(5-7)18(8-2-3-8)6-12(14,15)16/h1,4-5,8H,2-3,6H2,(H2,17,19)
InChIKeyNCKOFHKTXLDEDA-UHFFFAOYSA-N
MW353.21 g/mol
LogP3.61
Rot. Bonds4

About 4-bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide

4-bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide (PubChem CID 114903042) has the molecular formula C12H12BrF3N2S and a molecular weight of 353.21 g/mol. Its IUPAC name is 4-bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide
PubChem CID114903042
Molecular FormulaC12H12BrF3N2S
Molecular Weight353.21 g/mol
Exact Mass351.99
IUPAC Name4-bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide
SMILESNC(=S)c1ccc(Br)cc1N(CC(F)(F)F)C1CC1
InChIInChI=1S/C12H12BrF3N2S/c13-7-1-4-9(11(17)19)10(5-7)18(8-2-3-8)6-12(14,15)16/h1,4-5,8H,2-3,6H2,(H2,17,19)
InChIKeyNCKOFHKTXLDEDA-UHFFFAOYSA-N
XLogP3.61
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.21
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide 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

2-bromo-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-fluorobenzenecarbothioamide
CID 107534949
2-bromo-6-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide
CID 114882234
4-bromo-2-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide
CID 114903247
2-(5-bromo-2-carbamoyl-N-cyclopentylanilino)acetic acid
CID 114900912
4-bromo-2-[cyclopropyl(2-methylpropyl)amino]benzenecarboximidamide
CID 114904512
2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107929868
4-bromo-2-N-cyclopropyl-5-fluoro-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine
CID 116735744
1-N-cyclopropyl-2-fluoro-1-N-(2,2,2-trifluoroethyl)benzene-1,4-diamine
CID 55011299
4-bromo-2-[cyclopropyl(piperidin-3-ylmethyl)amino]benzamide
CID 106643830
5-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879322
2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-5-fluorobenzoic acid
CID 55010433
4-bromo-2-[ethyl(propan-2-yl)amino]benzenecarbothioamide
CID 114902763

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide?
The IUPAC name of 4-bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide (CID 114903042) is 4-bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide is NC(=S)c1ccc(Br)cc1N(CC(F)(F)F)C1CC1.
What is the InChIKey of 4-bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide?
The InChIKey is NCKOFHKTXLDEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3N2S/c13-7-1-4-9(11(17)19)10(5-7)18(8-2-3-8)6-12(14,15)16/h1,4-5,8H,2-3,6H2,(H2,17,19).
What are the key properties of 4-bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide?
4-bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide has a molecular weight of 353.21 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide is sourced from PubChem (CID 114903042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).