N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-sulfanylpropanamide

C12H17NOS2 — CID 115167959

IUPACN-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-sulfanylpropanamide
SMILESCSc1ccc(CN(C)C(=O)CCS)cc1
InChIInChI=1S/C12H17NOS2/c1-13(12(14)7-8-15)9-10-3-5-11(16-2)6-4-10/h3-6,15H,7-9H2,1-2H3
InChIKeyDSZVVDFNGPXJPT-UHFFFAOYSA-N
MW255.41 g/mol
LogP2.69
Rot. Bonds5

About N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-sulfanylpropanamide

N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-sulfanylpropanamide (PubChem CID 115167959) has the molecular formula C12H17NOS2 and a molecular weight of 255.41 g/mol. Its IUPAC name is N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-sulfanylpropanamide.

Molecular Properties

Compound NameN-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-sulfanylpropanamide
PubChem CID115167959
Molecular FormulaC12H17NOS2
Molecular Weight255.41 g/mol
Exact Mass255.08
IUPAC NameN-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-sulfanylpropanamide
SMILESCSc1ccc(CN(C)C(=O)CCS)cc1
InChIInChI=1S/C12H17NOS2/c1-13(12(14)7-8-15)9-10-3-5-11(16-2)6-4-10/h3-6,15H,7-9H2,1-2H3
InChIKeyDSZVVDFNGPXJPT-UHFFFAOYSA-N
XLogP2.69
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.41
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-N-methyl-N-[(4-methylsulfanylphenyl)methyl]propanamide
CID 115139196
N-methyl-N-[(4-methylsulfanylphenyl)methyl]carbamoyl bromide
CID 115193789
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-(propan-2-ylamino)butanamide
CID 60936666
2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoacetic acid
CID 115141410
N-methyl-3-[4-(methylsulfamoyl)phenyl]-N-[(4-methylsulfanylphenyl)methyl]propanamide
CID 78794208
3-amino-1-methyl-1-[(4-methylsulfanylphenyl)methyl]urea
CID 115192806
N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide
CID 43616405
2,2,2-trifluoro-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 62734863
2-bromo-N,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide
CID 43346484
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 30317011
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 8809774
2-(2-methoxyphenoxy)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 78771599

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-sulfanylpropanamide?
The IUPAC name of N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-sulfanylpropanamide (CID 115167959) is N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-sulfanylpropanamide.
What is the SMILES notation for N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-sulfanylpropanamide?
The canonical SMILES for N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-sulfanylpropanamide is CSc1ccc(CN(C)C(=O)CCS)cc1.
What is the InChIKey of N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-sulfanylpropanamide?
The InChIKey is DSZVVDFNGPXJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS2/c1-13(12(14)7-8-15)9-10-3-5-11(16-2)6-4-10/h3-6,15H,7-9H2,1-2H3.
What are the key properties of N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-sulfanylpropanamide?
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-sulfanylpropanamide has a molecular weight of 255.41 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-sulfanylpropanamide is sourced from PubChem (CID 115167959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).