5-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide

C14H19F3N2S2 — CID 115985875

IUPAC5-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide
SMILESCCC(CSC)N(C)c1ccc(C(F)(F)F)c(C(N)=S)c1
InChIInChI=1S/C14H19F3N2S2/c1-4-9(8-21-3)19(2)10-5-6-12(14(15,16)17)11(7-10)13(18)20/h5-7,9H,4,8H2,1-3H3,(H2,18,20)
InChIKeyGXNFMSQYRFXWGJ-UHFFFAOYSA-N
MW336.45 g/mol
LogP3.92
Rot. Bonds6

About 5-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide

5-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide (PubChem CID 115985875) has the molecular formula C14H19F3N2S2 and a molecular weight of 336.45 g/mol. Its IUPAC name is 5-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name5-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide
PubChem CID115985875
Molecular FormulaC14H19F3N2S2
Molecular Weight336.45 g/mol
Exact Mass336.09
IUPAC Name5-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide
SMILESCCC(CSC)N(C)c1ccc(C(F)(F)F)c(C(N)=S)c1
InChIInChI=1S/C14H19F3N2S2/c1-4-9(8-21-3)19(2)10-5-6-12(14(15,16)17)11(7-10)13(18)20/h5-7,9H,4,8H2,1-3H3,(H2,18,20)
InChIKeyGXNFMSQYRFXWGJ-UHFFFAOYSA-N
XLogP3.92
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide
CID 112659771
2-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide
CID 112659764
4-N-methyl-4-N-(1-methylsulfanylbutan-2-yl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 112656935
4-(bromomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)aniline
CID 107084994
4-[butan-2-yl(methyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 43273130
2-fluoro-4-[methyl(pentan-3-yl)amino]benzenecarbothioamide
CID 113295825
4-methyl-2-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide
CID 112659741
1-[4-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]ethanol
CID 112661746
4-(aminomethyl)-N-methyl-N-pentan-3-yl-3-(trifluoromethyl)aniline
CID 43570547
[2-methyl-4-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]methanol
CID 112661769
2-amino-5-[methyl(pentan-3-yl)amino]benzamide
CID 55134579
5-(2,2-dimethylhydrazinyl)-2-(trifluoromethyl)benzenecarbothioamide
CID 83016392

Frequently Asked Questions

What is the IUPAC name of 5-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 5-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide (CID 115985875) is 5-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 5-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 5-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide is CCC(CSC)N(C)c1ccc(C(F)(F)F)c(C(N)=S)c1.
What is the InChIKey of 5-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is GXNFMSQYRFXWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2S2/c1-4-9(8-21-3)19(2)10-5-6-12(14(15,16)17)11(7-10)13(18)20/h5-7,9H,4,8H2,1-3H3,(H2,18,20).
What are the key properties of 5-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide?
5-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 336.45 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 115985875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).