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

C14H22N2S2 — CID 112659741

IUPAC4-methyl-2-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide
SMILESCCC(CSC)N(C)c1cc(C)ccc1C(N)=S
InChIInChI=1S/C14H22N2S2/c1-5-11(9-18-4)16(3)13-8-10(2)6-7-12(13)14(15)17/h6-8,11H,5,9H2,1-4H3,(H2,15,17)
InChIKeyCEGHXTODYMLHLB-UHFFFAOYSA-N
MW282.48 g/mol
LogP3.21
Rot. Bonds6

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

4-methyl-2-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide (PubChem CID 112659741) has the molecular formula C14H22N2S2 and a molecular weight of 282.48 g/mol. Its IUPAC name is 4-methyl-2-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name4-methyl-2-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide
PubChem CID112659741
Molecular FormulaC14H22N2S2
Molecular Weight282.48 g/mol
Exact Mass282.12
IUPAC Name4-methyl-2-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide
SMILESCCC(CSC)N(C)c1cc(C)ccc1C(N)=S
InChIInChI=1S/C14H22N2S2/c1-5-11(9-18-4)16(3)13-8-10(2)6-7-12(13)14(15)17/h6-8,11H,5,9H2,1-4H3,(H2,15,17)
InChIKeyCEGHXTODYMLHLB-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-methyl-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide
CID 112659771
2-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide
CID 112659764
4-amino-2-[methyl(1-methylsulfanylbutan-2-yl)amino]benzoic acid
CID 112663498
5-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 115985875
5-bromo-2-[methyl(pentan-3-yl)amino]benzenecarbothioamide
CID 114891374
1-[4-bromo-2-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]ethanone
CID 112660451
2-[1-(3-chlorophenyl)ethyl-methylamino]-4-methylbenzenecarbothioamide
CID 63520669
2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzenecarbothioamide
CID 112659849
4-methyl-2-[methyl-[(2-methylphenyl)methyl]amino]benzenecarbothioamide
CID 62301587
(1S)-1-[2-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]propan-1-ol
CID 113359068
2-(2-carbamothioyl-N-ethyl-5-methylanilino)-N-propan-2-ylacetamide
CID 62302942
N'-hydroxy-5-methyl-2-[methyl(pentan-3-yl)amino]benzenecarboximidamide
CID 107929771

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide?
The IUPAC name of 4-methyl-2-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide (CID 112659741) is 4-methyl-2-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 4-methyl-2-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide?
The canonical SMILES for 4-methyl-2-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide is CCC(CSC)N(C)c1cc(C)ccc1C(N)=S.
What is the InChIKey of 4-methyl-2-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide?
The InChIKey is CEGHXTODYMLHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S2/c1-5-11(9-18-4)16(3)13-8-10(2)6-7-12(13)14(15)17/h6-8,11H,5,9H2,1-4H3,(H2,15,17).
What are the key properties of 4-methyl-2-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide?
4-methyl-2-[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 4-methyl-2-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 112659741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).