2-fluoro-4-[propyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide

C12H14F4N2S — CID 115368172

IUPAC2-fluoro-4-[propyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide
SMILESCCCN(CC(F)(F)F)c1ccc(C(N)=S)c(F)c1
InChIInChI=1S/C12H14F4N2S/c1-2-5-18(7-12(14,15)16)8-3-4-9(11(17)19)10(13)6-8/h3-4,6H,2,5,7H2,1H3,(H2,17,19)
InChIKeyDHVCGXBTOHZJPJ-UHFFFAOYSA-N
MW294.32 g/mol
LogP3.24
Rot. Bonds5

About 2-fluoro-4-[propyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide

2-fluoro-4-[propyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide (PubChem CID 115368172) has the molecular formula C12H14F4N2S and a molecular weight of 294.32 g/mol. Its IUPAC name is 2-fluoro-4-[propyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-4-[propyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide
PubChem CID115368172
Molecular FormulaC12H14F4N2S
Molecular Weight294.32 g/mol
Exact Mass294.08
IUPAC Name2-fluoro-4-[propyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide
SMILESCCCN(CC(F)(F)F)c1ccc(C(N)=S)c(F)c1
InChIInChI=1S/C12H14F4N2S/c1-2-5-18(7-12(14,15)16)8-3-4-9(11(17)19)10(13)6-8/h3-4,6H,2,5,7H2,1H3,(H2,17,19)
InChIKeyDHVCGXBTOHZJPJ-UHFFFAOYSA-N
XLogP3.24
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-fluoro-4-[propyl(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

4-[ethyl(propyl)amino]-2-fluorobenzenecarbothioamide
CID 115367915
4-[butyl(ethyl)amino]-2-fluorobenzenecarbothioamide
CID 113295780
ethyl 2-(4-carbamothioyl-3-fluoro-N-propylanilino)acetate
CID 115368159
4-(dipropylamino)-2-methylbenzenecarbothioamide
CID 81278412
3-[propyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide
CID 80511271
4-[ethyl(2-methylpropyl)amino]-2-fluorobenzenecarbothioamide
CID 113295805
4-[2-hydroxyethyl(propyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 61425931
4-[ethyl(2-ethylbutyl)amino]-2-fluorobenzenecarbothioamide
CID 115368029
2-fluoro-4-[methyl(pentan-3-yl)amino]benzenecarbothioamide
CID 113295825
4-[benzyl(ethyl)amino]-2-fluorobenzenecarbothioamide
CID 115367899
2-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarbothioamide
CID 115368138
4-[ethyl(thiophen-2-ylmethyl)amino]-2-fluorobenzenecarbothioamide
CID 115368028

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[propyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide?
The IUPAC name of 2-fluoro-4-[propyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide (CID 115368172) is 2-fluoro-4-[propyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-4-[propyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-4-[propyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide is CCCN(CC(F)(F)F)c1ccc(C(N)=S)c(F)c1.
What is the InChIKey of 2-fluoro-4-[propyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide?
The InChIKey is DHVCGXBTOHZJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F4N2S/c1-2-5-18(7-12(14,15)16)8-3-4-9(11(17)19)10(13)6-8/h3-4,6H,2,5,7H2,1H3,(H2,17,19).
What are the key properties of 2-fluoro-4-[propyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide?
2-fluoro-4-[propyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide has a molecular weight of 294.32 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[propyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide is sourced from PubChem (CID 115368172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).