N-(cyanomethyl)-N-methyl-2-methylsulfanylpropanamide

C7H12N2OS — CID 123330470

IUPACN-(cyanomethyl)-N-methyl-2-methylsulfanylpropanamide
SMILESCSC(C)C(=O)N(C)CC#N
InChIInChI=1S/C7H12N2OS/c1-6(11-3)7(10)9(2)5-4-8/h6H,5H2,1-3H3
InChIKeyZWSGENMTAKARCN-UHFFFAOYSA-N
MW172.25 g/mol
LogP0.72
Rot. Bonds3

About N-(cyanomethyl)-N-methyl-2-methylsulfanylpropanamide

N-(cyanomethyl)-N-methyl-2-methylsulfanylpropanamide (PubChem CID 123330470) has the molecular formula C7H12N2OS and a molecular weight of 172.25 g/mol. Its IUPAC name is N-(cyanomethyl)-N-methyl-2-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-methyl-2-methylsulfanylpropanamide
PubChem CID123330470
Molecular FormulaC7H12N2OS
Molecular Weight172.25 g/mol
Exact Mass172.07
IUPAC NameN-(cyanomethyl)-N-methyl-2-methylsulfanylpropanamide
SMILESCSC(C)C(=O)N(C)CC#N
InChIInChI=1S/C7H12N2OS/c1-6(11-3)7(10)9(2)5-4-8/h6H,5H2,1-3H3
InChIKeyZWSGENMTAKARCN-UHFFFAOYSA-N
XLogP0.72
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-methyl-2-methylsulfanylpropanamide?
The IUPAC name of N-(cyanomethyl)-N-methyl-2-methylsulfanylpropanamide (CID 123330470) is N-(cyanomethyl)-N-methyl-2-methylsulfanylpropanamide.
What is the SMILES notation for N-(cyanomethyl)-N-methyl-2-methylsulfanylpropanamide?
The canonical SMILES for N-(cyanomethyl)-N-methyl-2-methylsulfanylpropanamide is CSC(C)C(=O)N(C)CC#N.
What is the InChIKey of N-(cyanomethyl)-N-methyl-2-methylsulfanylpropanamide?
The InChIKey is ZWSGENMTAKARCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2OS/c1-6(11-3)7(10)9(2)5-4-8/h6H,5H2,1-3H3.
What are the key properties of N-(cyanomethyl)-N-methyl-2-methylsulfanylpropanamide?
N-(cyanomethyl)-N-methyl-2-methylsulfanylpropanamide has a molecular weight of 172.25 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-methyl-2-methylsulfanylpropanamide is sourced from PubChem (CID 123330470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).