2-cyano-N-methyl-N-(1-methylsulfanylbutan-2-yl)acetamide

C9H16N2OS — CID 112659461

IUPAC2-cyano-N-methyl-N-(1-methylsulfanylbutan-2-yl)acetamide
SMILESCCC(CSC)N(C)C(=O)CC#N
InChIInChI=1S/C9H16N2OS/c1-4-8(7-13-3)11(2)9(12)5-6-10/h8H,4-5,7H2,1-3H3
InChIKeyPMBMWBRBUVYJCQ-UHFFFAOYSA-N
MW200.31 g/mol
LogP1.50
Rot. Bonds5

About 2-cyano-N-methyl-N-(1-methylsulfanylbutan-2-yl)acetamide

2-cyano-N-methyl-N-(1-methylsulfanylbutan-2-yl)acetamide (PubChem CID 112659461) has the molecular formula C9H16N2OS and a molecular weight of 200.31 g/mol. Its IUPAC name is 2-cyano-N-methyl-N-(1-methylsulfanylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-cyano-N-methyl-N-(1-methylsulfanylbutan-2-yl)acetamide
PubChem CID112659461
Molecular FormulaC9H16N2OS
Molecular Weight200.31 g/mol
Exact Mass200.10
IUPAC Name2-cyano-N-methyl-N-(1-methylsulfanylbutan-2-yl)acetamide
SMILESCCC(CSC)N(C)C(=O)CC#N
InChIInChI=1S/C9H16N2OS/c1-4-8(7-13-3)11(2)9(12)5-6-10/h8H,4-5,7H2,1-3H3
InChIKeyPMBMWBRBUVYJCQ-UHFFFAOYSA-N
XLogP1.50
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-N-methyl-N-[(2S)-1-methylsulfanylbutan-2-yl]acetamide
CID 97109049
2-cyano-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)propanamide
CID 112551674
3-amino-N-methyl-N-(1-methylsulfanylbutan-2-yl)butanamide
CID 112659204
2-cyano-2-ethyl-N-methyl-N-(1-methylsulfanylbutan-2-yl)butanamide
CID 112659458
2-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-oxoacetic acid
CID 112663253
2-cyano-N-(1-hydroxyethyl)-N-methylacetamide
CID 88839105
1,1-diethyl-3-methyl-3-(1-methylsulfanylbutan-2-yl)urea
CID 115897760
methyl N-methyl-N-(1-methylsulfanylbutan-2-yl)carbamate
CID 115898188
3-amino-N,4,4-trimethyl-N-(1-methylsulfanylbutan-2-yl)pentanamide
CID 112659141
N,2-dimethyl-3-(methylamino)-N-(1-methylsulfanylbutan-2-yl)propanamide
CID 112659089
N-methyl-N-(1-methylsulfanylbutan-2-yl)cyclopropanecarboxamide
CID 112551625
2-[methyl-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]propanoic acid
CID 112662748

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-methyl-N-(1-methylsulfanylbutan-2-yl)acetamide?
The IUPAC name of 2-cyano-N-methyl-N-(1-methylsulfanylbutan-2-yl)acetamide (CID 112659461) is 2-cyano-N-methyl-N-(1-methylsulfanylbutan-2-yl)acetamide.
What is the SMILES notation for 2-cyano-N-methyl-N-(1-methylsulfanylbutan-2-yl)acetamide?
The canonical SMILES for 2-cyano-N-methyl-N-(1-methylsulfanylbutan-2-yl)acetamide is CCC(CSC)N(C)C(=O)CC#N.
What is the InChIKey of 2-cyano-N-methyl-N-(1-methylsulfanylbutan-2-yl)acetamide?
The InChIKey is PMBMWBRBUVYJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2OS/c1-4-8(7-13-3)11(2)9(12)5-6-10/h8H,4-5,7H2,1-3H3.
What are the key properties of 2-cyano-N-methyl-N-(1-methylsulfanylbutan-2-yl)acetamide?
2-cyano-N-methyl-N-(1-methylsulfanylbutan-2-yl)acetamide has a molecular weight of 200.31 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-methyl-N-(1-methylsulfanylbutan-2-yl)acetamide is sourced from PubChem (CID 112659461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).