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

C14H22N2S2 — CID 112659849

IUPAC2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzenecarbothioamide
SMILESCCC(CSC)N(C)Cc1ccccc1C(N)=S
InChIInChI=1S/C14H22N2S2/c1-4-12(10-18-3)16(2)9-11-7-5-6-8-13(11)14(15)17/h5-8,12H,4,9-10H2,1-3H3,(H2,15,17)
InChIKeyWVEZDGQYBAATMR-UHFFFAOYSA-N
MW282.48 g/mol
LogP2.89
Rot. Bonds7

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

2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzenecarbothioamide (PubChem CID 112659849) has the molecular formula C14H22N2S2 and a molecular weight of 282.48 g/mol. Its IUPAC name is 2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzenecarbothioamide
PubChem CID112659849
Molecular FormulaC14H22N2S2
Molecular Weight282.48 g/mol
Exact Mass282.12
IUPAC Name2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzenecarbothioamide
SMILESCCC(CSC)N(C)Cc1ccccc1C(N)=S
InChIInChI=1S/C14H22N2S2/c1-4-12(10-18-3)16(2)9-11-7-5-6-8-13(11)14(15)17/h5-8,12H,4,9-10H2,1-3H3,(H2,15,17)
InChIKeyWVEZDGQYBAATMR-UHFFFAOYSA-N
XLogP2.89
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.48
LogP ≤ 52.89
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

N-[[2-(2-aminoethyl)phenyl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine
CID 112661017
methyl 2-amino-6-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzoate
CID 104824847
2-[[(2-bromophenyl)methyl-methylamino]methyl]benzenecarbothioamide
CID 61416527
2-methyl-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide
CID 112659771
4-methyl-2-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide
CID 112659741
2-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide
CID 54999669
2-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide
CID 112659764
3-[(2-carbamothioylphenyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 106915708
N-[(2-hydrazinylquinolin-3-yl)methyl]-N-methyl-1-methylsulfanylbutan-2-amine
CID 115987394
2-[(2-methyl-3-methylsulfanylpropyl)sulfamoylmethyl]benzenecarbothioamide
CID 63960014
2-[[cyclohexyl(methyl)amino]methyl]benzenecarbothioamide
CID 24707191
N-[(2,6-dichloro-3-pyridinyl)methyl]-N-methyl-1-methylsulfanylbutan-2-amine
CID 106993912

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzenecarbothioamide (CID 112659849) is 2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzenecarbothioamide is CCC(CSC)N(C)Cc1ccccc1C(N)=S.
What is the InChIKey of 2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzenecarbothioamide?
The InChIKey is WVEZDGQYBAATMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S2/c1-4-12(10-18-3)16(2)9-11-7-5-6-8-13(11)14(15)17/h5-8,12H,4,9-10H2,1-3H3,(H2,15,17).
What are the key properties of 2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzenecarbothioamide?
2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzenecarbothioamide has a molecular weight of 282.48 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 112659849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).