N-(3,5-dimethylphenyl)-N-methyl-2-sulfanylpropanamide

C12H17NOS — CID 107027681

IUPACN-(3,5-dimethylphenyl)-N-methyl-2-sulfanylpropanamide
SMILESCc1cc(C)cc(N(C)C(=O)C(C)S)c1
InChIInChI=1S/C12H17NOS/c1-8-5-9(2)7-11(6-8)13(4)12(14)10(3)15/h5-7,10,15H,1-4H3
InChIKeyLNMWFWVSLMCSSN-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.58
Rot. Bonds2

About N-(3,5-dimethylphenyl)-N-methyl-2-sulfanylpropanamide

N-(3,5-dimethylphenyl)-N-methyl-2-sulfanylpropanamide (PubChem CID 107027681) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-N-methyl-2-sulfanylpropanamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-N-methyl-2-sulfanylpropanamide
PubChem CID107027681
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC NameN-(3,5-dimethylphenyl)-N-methyl-2-sulfanylpropanamide
SMILESCc1cc(C)cc(N(C)C(=O)C(C)S)c1
InChIInChI=1S/C12H17NOS/c1-8-5-9(2)7-11(6-8)13(4)12(14)10(3)15/h5-7,10,15H,1-4H3
InChIKeyLNMWFWVSLMCSSN-UHFFFAOYSA-N
XLogP2.58
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-N-methyl-2-sulfanylpropanamide?
The IUPAC name of N-(3,5-dimethylphenyl)-N-methyl-2-sulfanylpropanamide (CID 107027681) is N-(3,5-dimethylphenyl)-N-methyl-2-sulfanylpropanamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-N-methyl-2-sulfanylpropanamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-N-methyl-2-sulfanylpropanamide is Cc1cc(C)cc(N(C)C(=O)C(C)S)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-N-methyl-2-sulfanylpropanamide?
The InChIKey is LNMWFWVSLMCSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-8-5-9(2)7-11(6-8)13(4)12(14)10(3)15/h5-7,10,15H,1-4H3.
What are the key properties of N-(3,5-dimethylphenyl)-N-methyl-2-sulfanylpropanamide?
N-(3,5-dimethylphenyl)-N-methyl-2-sulfanylpropanamide has a molecular weight of 223.34 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-N-methyl-2-sulfanylpropanamide is sourced from PubChem (CID 107027681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).