3-[methyl(2-methylsulfanylethyl)amino]butanethioamide

C8H18N2S2 — CID 112659818

IUPAC3-[methyl(2-methylsulfanylethyl)amino]butanethioamide
SMILESCSCCN(C)C(C)CC(N)=S
InChIInChI=1S/C8H18N2S2/c1-7(6-8(9)11)10(2)4-5-12-3/h7H,4-6H2,1-3H3,(H2,9,11)
InChIKeyVLMZPFOWDZECDM-UHFFFAOYSA-N
MW206.38 g/mol
LogP1.35
Rot. Bonds6

About 3-[methyl(2-methylsulfanylethyl)amino]butanethioamide

3-[methyl(2-methylsulfanylethyl)amino]butanethioamide (PubChem CID 112659818) has the molecular formula C8H18N2S2 and a molecular weight of 206.38 g/mol. Its IUPAC name is 3-[methyl(2-methylsulfanylethyl)amino]butanethioamide.

Molecular Properties

Compound Name3-[methyl(2-methylsulfanylethyl)amino]butanethioamide
PubChem CID112659818
Molecular FormulaC8H18N2S2
Molecular Weight206.38 g/mol
Exact Mass206.09
IUPAC Name3-[methyl(2-methylsulfanylethyl)amino]butanethioamide
SMILESCSCCN(C)C(C)CC(N)=S
InChIInChI=1S/C8H18N2S2/c1-7(6-8(9)11)10(2)4-5-12-3/h7H,4-6H2,1-3H3,(H2,9,11)
InChIKeyVLMZPFOWDZECDM-UHFFFAOYSA-N
XLogP1.35
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.38
LogP ≤ 51.35
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

3-[2-hydroxyethyl(methyl)amino]butanethioamide
CID 60961415
3-[methyl(2-methylpropyl)amino]butanethioamide
CID 60913501
3-[decyl(methyl)amino]butanethioamide
CID 63512531
3-[hexyl(methyl)amino]butanethioamide
CID 63223651
3-[(3-hydroxy-3-methylbutyl)-methylamino]butanethioamide
CID 79355892
3-[methyl(2-propylsulfonylethyl)amino]butanethioamide
CID 106724853
methyl 3-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]propanoate
CID 63948089
3-[(3-methoxy-3-methylbutyl)-methylamino]butanethioamide
CID 103033740
3-[butan-2-yl(methyl)amino]butanethioamide
CID 60913502
4-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-methylbutanamide
CID 63889932
3-(diethylamino)butanethioamide
CID 60913330
2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-methylacetamide
CID 60913837

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(2-methylsulfanylethyl)amino]butanethioamide?
The IUPAC name of 3-[methyl(2-methylsulfanylethyl)amino]butanethioamide (CID 112659818) is 3-[methyl(2-methylsulfanylethyl)amino]butanethioamide.
What is the SMILES notation for 3-[methyl(2-methylsulfanylethyl)amino]butanethioamide?
The canonical SMILES for 3-[methyl(2-methylsulfanylethyl)amino]butanethioamide is CSCCN(C)C(C)CC(N)=S.
What is the InChIKey of 3-[methyl(2-methylsulfanylethyl)amino]butanethioamide?
The InChIKey is VLMZPFOWDZECDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2S2/c1-7(6-8(9)11)10(2)4-5-12-3/h7H,4-6H2,1-3H3,(H2,9,11).
What are the key properties of 3-[methyl(2-methylsulfanylethyl)amino]butanethioamide?
3-[methyl(2-methylsulfanylethyl)amino]butanethioamide has a molecular weight of 206.38 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(2-methylsulfanylethyl)amino]butanethioamide is sourced from PubChem (CID 112659818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).