N-methyl-3-sulfanyl-N-[(2,4,5-trimethylphenyl)methyl]propanamide

C14H21NOS — CID 115167953

IUPACN-methyl-3-sulfanyl-N-[(2,4,5-trimethylphenyl)methyl]propanamide
SMILESCc1cc(C)c(CN(C)C(=O)CCS)cc1C
InChIInChI=1S/C14H21NOS/c1-10-7-12(3)13(8-11(10)2)9-15(4)14(16)5-6-17/h7-8,17H,5-6,9H2,1-4H3
InChIKeyVRZMFMFADKERTR-UHFFFAOYSA-N
MW251.39 g/mol
LogP2.89
Rot. Bonds4

About N-methyl-3-sulfanyl-N-[(2,4,5-trimethylphenyl)methyl]propanamide

N-methyl-3-sulfanyl-N-[(2,4,5-trimethylphenyl)methyl]propanamide (PubChem CID 115167953) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is N-methyl-3-sulfanyl-N-[(2,4,5-trimethylphenyl)methyl]propanamide.

Molecular Properties

Compound NameN-methyl-3-sulfanyl-N-[(2,4,5-trimethylphenyl)methyl]propanamide
PubChem CID115167953
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC NameN-methyl-3-sulfanyl-N-[(2,4,5-trimethylphenyl)methyl]propanamide
SMILESCc1cc(C)c(CN(C)C(=O)CCS)cc1C
InChIInChI=1S/C14H21NOS/c1-10-7-12(3)13(8-11(10)2)9-15(4)14(16)5-6-17/h7-8,17H,5-6,9H2,1-4H3
InChIKeyVRZMFMFADKERTR-UHFFFAOYSA-N
XLogP2.89
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-methoxy-4,5-dimethylphenyl)methyl]-N-methyl-3-sulfanylpropanamide
CID 115167934
4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]-4-oxobutanoic acid
CID 115163709
N-methyl-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-3-sulfanylpropanamide
CID 115167975
4-hydroxy-N-methyl-N-[(2,4,5-trimethylphenyl)methyl]butanamide
CID 115163051
N-[(2,5-dimethoxyphenyl)methyl]-N-methyl-3-sulfanylpropanamide
CID 115167920
N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-sulfanylpropanamide
CID 115167982
N-[2-(2,5-dimethylphenyl)ethyl]-N-methyl-3-sulfanylpropanamide
CID 115168067
(2,4-dimethyl-5-sulfanylphenyl)methyl-methylcarbamic acid
CID 172787778
N-[(2,4-dimethylphenyl)methyl]-3-hydroxy-N-methylpropanamide
CID 115139140
2-amino-3-hydroxy-N-methyl-N-[(2,4,5-trimethylphenyl)methyl]propanamide
CID 115179983
N-methyl-3-sulfanyl-N-[2-(2,4,6-trimethylphenyl)ethyl]propanamide
CID 115168083
3-amino-N,2-dimethyl-N-[(2,4,5-trimethylphenyl)methyl]propanamide
CID 115153746

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-sulfanyl-N-[(2,4,5-trimethylphenyl)methyl]propanamide?
The IUPAC name of N-methyl-3-sulfanyl-N-[(2,4,5-trimethylphenyl)methyl]propanamide (CID 115167953) is N-methyl-3-sulfanyl-N-[(2,4,5-trimethylphenyl)methyl]propanamide.
What is the SMILES notation for N-methyl-3-sulfanyl-N-[(2,4,5-trimethylphenyl)methyl]propanamide?
The canonical SMILES for N-methyl-3-sulfanyl-N-[(2,4,5-trimethylphenyl)methyl]propanamide is Cc1cc(C)c(CN(C)C(=O)CCS)cc1C.
What is the InChIKey of N-methyl-3-sulfanyl-N-[(2,4,5-trimethylphenyl)methyl]propanamide?
The InChIKey is VRZMFMFADKERTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-10-7-12(3)13(8-11(10)2)9-15(4)14(16)5-6-17/h7-8,17H,5-6,9H2,1-4H3.
What are the key properties of N-methyl-3-sulfanyl-N-[(2,4,5-trimethylphenyl)methyl]propanamide?
N-methyl-3-sulfanyl-N-[(2,4,5-trimethylphenyl)methyl]propanamide has a molecular weight of 251.39 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-sulfanyl-N-[(2,4,5-trimethylphenyl)methyl]propanamide is sourced from PubChem (CID 115167953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).