2-cyano-N-(1-methylsulfanylpropan-2-yl)acetamide

C7H12N2OS — CID 104696948

IUPAC2-cyano-N-(1-methylsulfanylpropan-2-yl)acetamide
SMILESCSCC(C)NC(=O)CC#N
InChIInChI=1S/C7H12N2OS/c1-6(5-11-2)9-7(10)3-4-8/h6H,3,5H2,1-2H3,(H,9,10)
InChIKeyPMMNDXLEWOXURH-UHFFFAOYSA-N
MW172.25 g/mol
LogP0.77
Rot. Bonds4

About 2-cyano-N-(1-methylsulfanylpropan-2-yl)acetamide

2-cyano-N-(1-methylsulfanylpropan-2-yl)acetamide (PubChem CID 104696948) has the molecular formula C7H12N2OS and a molecular weight of 172.25 g/mol. Its IUPAC name is 2-cyano-N-(1-methylsulfanylpropan-2-yl)acetamide.

Molecular Properties

Compound Name2-cyano-N-(1-methylsulfanylpropan-2-yl)acetamide
PubChem CID104696948
Molecular FormulaC7H12N2OS
Molecular Weight172.25 g/mol
Exact Mass172.07
IUPAC Name2-cyano-N-(1-methylsulfanylpropan-2-yl)acetamide
SMILESCSCC(C)NC(=O)CC#N
InChIInChI=1S/C7H12N2OS/c1-6(5-11-2)9-7(10)3-4-8/h6H,3,5H2,1-2H3,(H,9,10)
InChIKeyPMMNDXLEWOXURH-UHFFFAOYSA-N
XLogP0.77
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyano-N-(1-methoxypropan-2-yl)acetamide
CID 3371821
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CID 64641675
2-cyano-N-(2-methyl-3-methylsulfanylpropyl)acetamide
CID 63959776
N-but-3-yn-2-yl-2-cyanoacetamide
CID 114417353
2-(2-cyanophenoxy)-N-(1-methylsulfanylpropan-2-yl)acetamide
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2-cyano-N-[1-(1H-imidazol-5-yl)propan-2-yl]acetamide
CID 20775187
2-cyano-N-[1-(4-methylsulfanylphenyl)ethyl]acetamide
CID 14883609
N-(1-methylsulfanylpropan-2-yl)but-2-ynamide
CID 131160069
4-amino-4-methyl-N-(1-methylsulfanylpropan-2-yl)pentanamide
CID 115740492
2-amino-N-(1-methylsulfanylpropan-2-yl)propanamide
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CID 111435312

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(1-methylsulfanylpropan-2-yl)acetamide?
The IUPAC name of 2-cyano-N-(1-methylsulfanylpropan-2-yl)acetamide (CID 104696948) is 2-cyano-N-(1-methylsulfanylpropan-2-yl)acetamide.
What is the SMILES notation for 2-cyano-N-(1-methylsulfanylpropan-2-yl)acetamide?
The canonical SMILES for 2-cyano-N-(1-methylsulfanylpropan-2-yl)acetamide is CSCC(C)NC(=O)CC#N.
What is the InChIKey of 2-cyano-N-(1-methylsulfanylpropan-2-yl)acetamide?
The InChIKey is PMMNDXLEWOXURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2OS/c1-6(5-11-2)9-7(10)3-4-8/h6H,3,5H2,1-2H3,(H,9,10).
What are the key properties of 2-cyano-N-(1-methylsulfanylpropan-2-yl)acetamide?
2-cyano-N-(1-methylsulfanylpropan-2-yl)acetamide has a molecular weight of 172.25 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(1-methylsulfanylpropan-2-yl)acetamide is sourced from PubChem (CID 104696948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).