(2S)-2-(2,2-dimethylpropylideneamino)-N-methyl-4-methylsulfanylbutanamide

C11H22N2OS — CID 13491012

IUPAC(2S)-2-(2,2-dimethylpropylideneamino)-N-methyl-4-methylsulfanylbutanamide
SMILESCNC(=O)[C@H](CCSC)/N=C/C(C)(C)C
InChIInChI=1S/C11H22N2OS/c1-11(2,3)8-13-9(6-7-15-5)10(14)12-4/h8-9H,6-7H2,1-5H3,(H,12,14)/b13-8+/t9-/m0/s1
InChIKeyKTIXLKVSVYKJDU-ITTMYVLYSA-N
MW230.38 g/mol
LogP1.97
Rot. Bonds5

About (2S)-2-(2,2-dimethylpropylideneamino)-N-methyl-4-methylsulfanylbutanamide

(2S)-2-(2,2-dimethylpropylideneamino)-N-methyl-4-methylsulfanylbutanamide (PubChem CID 13491012) has the molecular formula C11H22N2OS and a molecular weight of 230.38 g/mol. Its IUPAC name is (2S)-2-(2,2-dimethylpropylideneamino)-N-methyl-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-(2,2-dimethylpropylideneamino)-N-methyl-4-methylsulfanylbutanamide
PubChem CID13491012
Molecular FormulaC11H22N2OS
Molecular Weight230.38 g/mol
Exact Mass230.15
IUPAC Name(2S)-2-(2,2-dimethylpropylideneamino)-N-methyl-4-methylsulfanylbutanamide
SMILESCNC(=O)[C@H](CCSC)/N=C/C(C)(C)C
InChIInChI=1S/C11H22N2OS/c1-11(2,3)8-13-9(6-7-15-5)10(14)12-4/h8-9H,6-7H2,1-5H3,(H,12,14)/b13-8+/t9-/m0/s1
InChIKeyKTIXLKVSVYKJDU-ITTMYVLYSA-N
XLogP1.97
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,2-dimethylpropylideneamino)-N-methyl-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-(2,2-dimethylpropylideneamino)-N-methyl-4-methylsulfanylbutanamide (CID 13491012) is (2S)-2-(2,2-dimethylpropylideneamino)-N-methyl-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-(2,2-dimethylpropylideneamino)-N-methyl-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-(2,2-dimethylpropylideneamino)-N-methyl-4-methylsulfanylbutanamide is CNC(=O)[C@H](CCSC)/N=C/C(C)(C)C.
What is the InChIKey of (2S)-2-(2,2-dimethylpropylideneamino)-N-methyl-4-methylsulfanylbutanamide?
The InChIKey is KTIXLKVSVYKJDU-ITTMYVLYSA-N. The full InChI is InChI=1S/C11H22N2OS/c1-11(2,3)8-13-9(6-7-15-5)10(14)12-4/h8-9H,6-7H2,1-5H3,(H,12,14)/b13-8+/t9-/m0/s1.
What are the key properties of (2S)-2-(2,2-dimethylpropylideneamino)-N-methyl-4-methylsulfanylbutanamide?
(2S)-2-(2,2-dimethylpropylideneamino)-N-methyl-4-methylsulfanylbutanamide has a molecular weight of 230.38 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,2-dimethylpropylideneamino)-N-methyl-4-methylsulfanylbutanamide is sourced from PubChem (CID 13491012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).