N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-sulfanylpropanamide

C12H16FNOS — CID 107032695

IUPACN-[1-(3-fluoro-4-methylphenyl)ethyl]-3-sulfanylpropanamide
SMILESCc1ccc(C(C)NC(=O)CCS)cc1F
InChIInChI=1S/C12H16FNOS/c1-8-3-4-10(7-11(8)13)9(2)14-12(15)5-6-16/h3-4,7,9,16H,5-6H2,1-2H3,(H,14,15)
InChIKeyKZJQTAZRQKPBHG-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.63
Rot. Bonds4

About N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-sulfanylpropanamide

N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-sulfanylpropanamide (PubChem CID 107032695) has the molecular formula C12H16FNOS and a molecular weight of 241.33 g/mol. Its IUPAC name is N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-sulfanylpropanamide.

Molecular Properties

Compound NameN-[1-(3-fluoro-4-methylphenyl)ethyl]-3-sulfanylpropanamide
PubChem CID107032695
Molecular FormulaC12H16FNOS
Molecular Weight241.33 g/mol
Exact Mass241.09
IUPAC NameN-[1-(3-fluoro-4-methylphenyl)ethyl]-3-sulfanylpropanamide
SMILESCc1ccc(C(C)NC(=O)CCS)cc1F
InChIInChI=1S/C12H16FNOS/c1-8-3-4-10(7-11(8)13)9(2)14-12(15)5-6-16/h3-4,7,9,16H,5-6H2,1-2H3,(H,14,15)
InChIKeyKZJQTAZRQKPBHG-UHFFFAOYSA-N
XLogP2.63
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.63
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

2-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 113427810
N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-3-piperidin-4-ylpropanamide
CID 124517249
N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-(oxolan-2-yl)propanamide
CID 71856408
N-[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 97053597
N-[1-(3,4-difluorophenyl)ethyl]butanamide
CID 60630405
N-[1-(3,4-difluorophenyl)ethyl]-3-(propan-2-ylamino)propanamide
CID 54924909
3-[[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]carbamoyl-methylamino]propanoic acid
CID 122015949
N-[1-(3,4-difluorophenyl)ethyl]-4-(propan-2-ylamino)butanamide
CID 60850443
N-[1-(3,4-difluorophenyl)ethyl]-2-(3,4-dimethylphenyl)acetamide
CID 18084334
3-chloro-N-[1-(3,4-dimethylphenyl)ethyl]propanamide
CID 17326498
5-[1-(3,4-difluorophenyl)ethylamino]-5-oxopentanoic acid
CID 60662108
1-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 146136990

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-sulfanylpropanamide?
The IUPAC name of N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-sulfanylpropanamide (CID 107032695) is N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-sulfanylpropanamide.
What is the SMILES notation for N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-sulfanylpropanamide?
The canonical SMILES for N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-sulfanylpropanamide is Cc1ccc(C(C)NC(=O)CCS)cc1F.
What is the InChIKey of N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-sulfanylpropanamide?
The InChIKey is KZJQTAZRQKPBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNOS/c1-8-3-4-10(7-11(8)13)9(2)14-12(15)5-6-16/h3-4,7,9,16H,5-6H2,1-2H3,(H,14,15).
What are the key properties of N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-sulfanylpropanamide?
N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-sulfanylpropanamide has a molecular weight of 241.33 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-sulfanylpropanamide is sourced from PubChem (CID 107032695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).