4-[butan-2-yl(methyl)amino]-2-(trifluoromethyl)benzenecarbothioamide

C13H17F3N2S — CID 43273130

IUPAC4-[butan-2-yl(methyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
SMILESCCC(C)N(C)c1ccc(C(N)=S)c(C(F)(F)F)c1
InChIInChI=1S/C13H17F3N2S/c1-4-8(2)18(3)9-5-6-10(12(17)19)11(7-9)13(14,15)16/h5-8H,4H2,1-3H3,(H2,17,19)
InChIKeyQUEKMIYBVVGEAC-UHFFFAOYSA-N
MW290.35 g/mol
LogP3.57
Rot. Bonds4

About 4-[butan-2-yl(methyl)amino]-2-(trifluoromethyl)benzenecarbothioamide

4-[butan-2-yl(methyl)amino]-2-(trifluoromethyl)benzenecarbothioamide (PubChem CID 43273130) has the molecular formula C13H17F3N2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 4-[butan-2-yl(methyl)amino]-2-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-[butan-2-yl(methyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
PubChem CID43273130
Molecular FormulaC13H17F3N2S
Molecular Weight290.35 g/mol
Exact Mass290.11
IUPAC Name4-[butan-2-yl(methyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
SMILESCCC(C)N(C)c1ccc(C(N)=S)c(C(F)(F)F)c1
InChIInChI=1S/C13H17F3N2S/c1-4-8(2)18(3)9-5-6-10(12(17)19)11(7-9)13(14,15)16/h5-8H,4H2,1-3H3,(H2,17,19)
InChIKeyQUEKMIYBVVGEAC-UHFFFAOYSA-N
XLogP3.57
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[propan-2-yl(propyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 43269752
4-[2-methoxyethyl(propan-2-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 82938869
4-[2-hydroxyethyl(propyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 61425931
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 79379754
4-[bis(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 61234313
5-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 115985875
4-[5-hydroxypentyl(methyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 107199811
4-[2-ethoxyethyl(ethyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 63691278
4-[butyl(cyclopropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 61443340
2-fluoro-4-[methyl(pentan-3-yl)amino]benzenecarbothioamide
CID 113295825
N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]-2-ethylbutanamide
CID 65483189
2-[4-carbamothioyl-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide
CID 61467852

Frequently Asked Questions

What is the IUPAC name of 4-[butan-2-yl(methyl)amino]-2-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 4-[butan-2-yl(methyl)amino]-2-(trifluoromethyl)benzenecarbothioamide (CID 43273130) is 4-[butan-2-yl(methyl)amino]-2-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 4-[butan-2-yl(methyl)amino]-2-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 4-[butan-2-yl(methyl)amino]-2-(trifluoromethyl)benzenecarbothioamide is CCC(C)N(C)c1ccc(C(N)=S)c(C(F)(F)F)c1.
What is the InChIKey of 4-[butan-2-yl(methyl)amino]-2-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is QUEKMIYBVVGEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2S/c1-4-8(2)18(3)9-5-6-10(12(17)19)11(7-9)13(14,15)16/h5-8H,4H2,1-3H3,(H2,17,19).
What are the key properties of 4-[butan-2-yl(methyl)amino]-2-(trifluoromethyl)benzenecarbothioamide?
4-[butan-2-yl(methyl)amino]-2-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 290.35 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butan-2-yl(methyl)amino]-2-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 43273130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).