N-[2-(2-methylphenyl)ethyl]-3-sulfanylpropanamide

C12H17NOS — CID 107032245

IUPACN-[2-(2-methylphenyl)ethyl]-3-sulfanylpropanamide
SMILESCc1ccccc1CCNC(=O)CCS
InChIInChI=1S/C12H17NOS/c1-10-4-2-3-5-11(10)6-8-13-12(14)7-9-15/h2-5,15H,6-9H2,1H3,(H,13,14)
InChIKeyLQIASSCNOVVTJY-UHFFFAOYSA-N
MW223.34 g/mol
LogP1.97
Rot. Bonds5

About N-[2-(2-methylphenyl)ethyl]-3-sulfanylpropanamide

N-[2-(2-methylphenyl)ethyl]-3-sulfanylpropanamide (PubChem CID 107032245) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is N-[2-(2-methylphenyl)ethyl]-3-sulfanylpropanamide.

Molecular Properties

Compound NameN-[2-(2-methylphenyl)ethyl]-3-sulfanylpropanamide
PubChem CID107032245
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC NameN-[2-(2-methylphenyl)ethyl]-3-sulfanylpropanamide
SMILESCc1ccccc1CCNC(=O)CCS
InChIInChI=1S/C12H17NOS/c1-10-4-2-3-5-11(10)6-8-13-12(14)7-9-15/h2-5,15H,6-9H2,1H3,(H,13,14)
InChIKeyLQIASSCNOVVTJY-UHFFFAOYSA-N
XLogP1.97
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 51.97
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

5-[2-(2-methylphenyl)ethylamino]-5-oxopentanoic acid
CID 78911171
N-[2-(2-methylphenyl)ethyl]-5-phenylpentanamide
CID 118398399
N-(2-aminoethyl)-3-(2-methylphenyl)propanamide
CID 62367065
2-[3-(2-methylphenyl)propanoylamino]ethanethioic S-acid
CID 3036184
2-(ethylamino)-N-[2-(2-methylphenyl)ethyl]acetamide
CID 78912717
N-(3-iodopropyl)-3-(2-methylphenyl)propanamide
CID 114504156
N-(3-bromopropyl)-3-(2-methylphenyl)propanamide
CID 62365536
3-amino-3-hydroxyimino-N-[2-(2-methylphenyl)ethyl]propanamide
CID 79756212
4-[2-[3-(2-methylphenyl)propanoylamino]ethyl]benzoic acid
CID 119168685
(2R)-2-chloro-N-[2-(2-methylphenyl)ethyl]propanamide
CID 51921905
3,4,4-trimethyl-N-[2-(2-methylphenyl)ethyl]pentanamide
CID 86901199
3-chloro-N-[2-(2-methylphenyl)ethylcarbamoyl]propanamide
CID 79755444

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylphenyl)ethyl]-3-sulfanylpropanamide?
The IUPAC name of N-[2-(2-methylphenyl)ethyl]-3-sulfanylpropanamide (CID 107032245) is N-[2-(2-methylphenyl)ethyl]-3-sulfanylpropanamide.
What is the SMILES notation for N-[2-(2-methylphenyl)ethyl]-3-sulfanylpropanamide?
The canonical SMILES for N-[2-(2-methylphenyl)ethyl]-3-sulfanylpropanamide is Cc1ccccc1CCNC(=O)CCS.
What is the InChIKey of N-[2-(2-methylphenyl)ethyl]-3-sulfanylpropanamide?
The InChIKey is LQIASSCNOVVTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-10-4-2-3-5-11(10)6-8-13-12(14)7-9-15/h2-5,15H,6-9H2,1H3,(H,13,14).
What are the key properties of N-[2-(2-methylphenyl)ethyl]-3-sulfanylpropanamide?
N-[2-(2-methylphenyl)ethyl]-3-sulfanylpropanamide has a molecular weight of 223.34 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylphenyl)ethyl]-3-sulfanylpropanamide is sourced from PubChem (CID 107032245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).