3-sulfanyl-N-[2-(2,4,6-trimethylphenyl)ethyl]propanamide

C14H21NOS — CID 115168005

IUPAC3-sulfanyl-N-[2-(2,4,6-trimethylphenyl)ethyl]propanamide
SMILESCc1cc(C)c(CCNC(=O)CCS)c(C)c1
InChIInChI=1S/C14H21NOS/c1-10-8-11(2)13(12(3)9-10)4-6-15-14(16)5-7-17/h8-9,17H,4-7H2,1-3H3,(H,15,16)
InChIKeyULCXJIILFOFMMT-UHFFFAOYSA-N
MW251.39 g/mol
LogP2.59
Rot. Bonds5

About 3-sulfanyl-N-[2-(2,4,6-trimethylphenyl)ethyl]propanamide

3-sulfanyl-N-[2-(2,4,6-trimethylphenyl)ethyl]propanamide (PubChem CID 115168005) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 3-sulfanyl-N-[2-(2,4,6-trimethylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-sulfanyl-N-[2-(2,4,6-trimethylphenyl)ethyl]propanamide
PubChem CID115168005
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name3-sulfanyl-N-[2-(2,4,6-trimethylphenyl)ethyl]propanamide
SMILESCc1cc(C)c(CCNC(=O)CCS)c(C)c1
InChIInChI=1S/C14H21NOS/c1-10-8-11(2)13(12(3)9-10)4-6-15-14(16)5-7-17/h8-9,17H,4-7H2,1-3H3,(H,15,16)
InChIKeyULCXJIILFOFMMT-UHFFFAOYSA-N
XLogP2.59
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,4,6-trimethylphenyl)ethyl]acetamide
CID 110788028
2-(propan-2-ylamino)-N-[2-(2,4,6-trimethylphenyl)ethyl]acetamide
CID 115158305
2-hydroxy-N-[2-(2,4,6-trimethylphenyl)ethyl]propanamide
CID 115140912
N-[2-(2-methylphenyl)ethyl]-3-sulfanylpropanamide
CID 107032245
6-[4-(2,4,6-trimethylphenyl)butanoylamino]hexanoic acid
CID 94966889
(2R)-2-amino-N-[2-(2,4,6-trimethylphenyl)ethyl]propanamide
CID 94686299
(2R)-2-amino-N-[2-(2,4,6-trimethylphenyl)ethyl]propanamide;hydrochloride
CID 119288877
2-methyl-3-oxo-3-[2-(2,4,6-trimethylphenyl)ethylamino]propanoic acid
CID 115164343
N-methyl-3-sulfanyl-N-[2-(2,4,6-trimethylphenyl)ethyl]propanamide
CID 115168083
(2S)-2-amino-3-methyl-N-[2-(2,4,6-trimethylphenyl)ethyl]butanamide
CID 94693681
3-hydroxy-N-[2-(2,3,5,6-tetramethylphenyl)ethyl]propanamide
CID 115139292
3-amino-N-[2-(2,6-dimethylphenyl)ethyl]propanamide
CID 119326216

Frequently Asked Questions

What is the IUPAC name of 3-sulfanyl-N-[2-(2,4,6-trimethylphenyl)ethyl]propanamide?
The IUPAC name of 3-sulfanyl-N-[2-(2,4,6-trimethylphenyl)ethyl]propanamide (CID 115168005) is 3-sulfanyl-N-[2-(2,4,6-trimethylphenyl)ethyl]propanamide.
What is the SMILES notation for 3-sulfanyl-N-[2-(2,4,6-trimethylphenyl)ethyl]propanamide?
The canonical SMILES for 3-sulfanyl-N-[2-(2,4,6-trimethylphenyl)ethyl]propanamide is Cc1cc(C)c(CCNC(=O)CCS)c(C)c1.
What is the InChIKey of 3-sulfanyl-N-[2-(2,4,6-trimethylphenyl)ethyl]propanamide?
The InChIKey is ULCXJIILFOFMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-10-8-11(2)13(12(3)9-10)4-6-15-14(16)5-7-17/h8-9,17H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 3-sulfanyl-N-[2-(2,4,6-trimethylphenyl)ethyl]propanamide?
3-sulfanyl-N-[2-(2,4,6-trimethylphenyl)ethyl]propanamide has a molecular weight of 251.39 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanyl-N-[2-(2,4,6-trimethylphenyl)ethyl]propanamide is sourced from PubChem (CID 115168005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).