2-methyl-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide

C14H22N2S2 — CID 112659771

IUPAC2-methyl-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide
SMILESCCC(CSC)N(C)c1ccc(C(N)=S)c(C)c1
InChIInChI=1S/C14H22N2S2/c1-5-11(9-18-4)16(3)12-6-7-13(14(15)17)10(2)8-12/h6-8,11H,5,9H2,1-4H3,(H2,15,17)
InChIKeyQDEMCHJGUXWVET-UHFFFAOYSA-N
MW282.48 g/mol
LogP3.21
Rot. Bonds6

About 2-methyl-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide

2-methyl-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide (PubChem CID 112659771) has the molecular formula C14H22N2S2 and a molecular weight of 282.48 g/mol. Its IUPAC name is 2-methyl-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-methyl-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide
PubChem CID112659771
Molecular FormulaC14H22N2S2
Molecular Weight282.48 g/mol
Exact Mass282.12
IUPAC Name2-methyl-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide
SMILESCCC(CSC)N(C)c1ccc(C(N)=S)c(C)c1
InChIInChI=1S/C14H22N2S2/c1-5-11(9-18-4)16(3)12-6-7-13(14(15)17)10(2)8-12/h6-8,11H,5,9H2,1-4H3,(H2,15,17)
InChIKeyQDEMCHJGUXWVET-UHFFFAOYSA-N
XLogP3.21
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.48
LogP ≤ 53.21
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-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide
CID 112659764
5-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 115985875
4-methyl-2-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide
CID 112659741
[2-methyl-4-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]methanol
CID 112661769
2-fluoro-4-[methyl(pentan-3-yl)amino]benzenecarbothioamide
CID 113295825
4-(2-aminobutyl)-N,3-dimethyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 115988039
2-methyl-4-[methyl(pentan-3-yl)amino]benzenecarboximidamide
CID 81279169
4-(dipropylamino)-2-methylbenzenecarbothioamide
CID 81278412
2-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzenecarbothioamide
CID 81277988
4-[cycloheptyl(methyl)amino]-2-methylbenzenecarbothioamide
CID 81277092
4-[1-(4-chlorophenyl)ethyl-methylamino]-2-methylbenzenecarbothioamide
CID 81269942
2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzenecarbothioamide
CID 112659849

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide?
The IUPAC name of 2-methyl-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide (CID 112659771) is 2-methyl-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-methyl-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide?
The canonical SMILES for 2-methyl-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide is CCC(CSC)N(C)c1ccc(C(N)=S)c(C)c1.
What is the InChIKey of 2-methyl-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide?
The InChIKey is QDEMCHJGUXWVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S2/c1-5-11(9-18-4)16(3)12-6-7-13(14(15)17)10(2)8-12/h6-8,11H,5,9H2,1-4H3,(H2,15,17).
What are the key properties of 2-methyl-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide?
2-methyl-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide has a molecular weight of 282.48 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 112659771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).