N-[1-(2-chlorophenyl)ethyl]-N-methyl-2-sulfanylpropanamide

C12H16ClNOS — CID 107029047

IUPACN-[1-(2-chlorophenyl)ethyl]-N-methyl-2-sulfanylpropanamide
SMILESCC(S)C(=O)N(C)C(C)c1ccccc1Cl
InChIInChI=1S/C12H16ClNOS/c1-8(14(3)12(15)9(2)16)10-6-4-5-7-11(10)13/h4-9,16H,1-3H3
InChIKeyOLSFOBRTOHSQLY-UHFFFAOYSA-N
MW257.79 g/mol
LogP3.18
Rot. Bonds3

About N-[1-(2-chlorophenyl)ethyl]-N-methyl-2-sulfanylpropanamide

N-[1-(2-chlorophenyl)ethyl]-N-methyl-2-sulfanylpropanamide (PubChem CID 107029047) has the molecular formula C12H16ClNOS and a molecular weight of 257.79 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)ethyl]-N-methyl-2-sulfanylpropanamide.

Molecular Properties

Compound NameN-[1-(2-chlorophenyl)ethyl]-N-methyl-2-sulfanylpropanamide
PubChem CID107029047
Molecular FormulaC12H16ClNOS
Molecular Weight257.79 g/mol
Exact Mass257.06
IUPAC NameN-[1-(2-chlorophenyl)ethyl]-N-methyl-2-sulfanylpropanamide
SMILESCC(S)C(=O)N(C)C(C)c1ccccc1Cl
InChIInChI=1S/C12H16ClNOS/c1-8(14(3)12(15)9(2)16)10-6-4-5-7-11(10)13/h4-9,16H,1-3H3
InChIKeyOLSFOBRTOHSQLY-UHFFFAOYSA-N
XLogP3.18
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.79
LogP ≤ 53.18
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-[1-(2-chlorophenyl)ethyl]-N-methyl-2-(methylamino)propanamide
CID 55097238
(2R)-2-amino-N-[1-(2-chlorophenyl)ethyl]-N,4-dimethylpentanamide
CID 104903057
1-[1-(2-chlorophenyl)ethyl]-1,3-dimethylurea
CID 47306890
2-amino-N-[1-(2-chlorophenyl)ethyl]-N-methylpentanamide
CID 54870533
2-carbamothioyl-N-[1-(2-chlorophenyl)ethyl]-N,3-dimethylbutanamide
CID 62986265
N-[1-(2-chlorophenyl)ethyl]-2,2,2-trifluoro-N-methylacetamide
CID 62729337
N-[1-(2-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide
CID 76979752
(2R)-2-amino-N-[(1S)-1-(2-chlorophenyl)-2-methylpropyl]-N-methylpropanamide
CID 124682219
3-chloro-N-[1-(2-chlorophenyl)ethyl]-N,2,2-trimethylpropanamide
CID 63681334
2-[[1-(2-chlorophenyl)ethyl-methylcarbamoyl]-methylamino]acetic acid
CID 62984778
2-chloro-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbenzamide
CID 61044537
N-[1-(2-chlorophenyl)ethyl]-N-methyl-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107029044

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)ethyl]-N-methyl-2-sulfanylpropanamide?
The IUPAC name of N-[1-(2-chlorophenyl)ethyl]-N-methyl-2-sulfanylpropanamide (CID 107029047) is N-[1-(2-chlorophenyl)ethyl]-N-methyl-2-sulfanylpropanamide.
What is the SMILES notation for N-[1-(2-chlorophenyl)ethyl]-N-methyl-2-sulfanylpropanamide?
The canonical SMILES for N-[1-(2-chlorophenyl)ethyl]-N-methyl-2-sulfanylpropanamide is CC(S)C(=O)N(C)C(C)c1ccccc1Cl.
What is the InChIKey of N-[1-(2-chlorophenyl)ethyl]-N-methyl-2-sulfanylpropanamide?
The InChIKey is OLSFOBRTOHSQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNOS/c1-8(14(3)12(15)9(2)16)10-6-4-5-7-11(10)13/h4-9,16H,1-3H3.
What are the key properties of N-[1-(2-chlorophenyl)ethyl]-N-methyl-2-sulfanylpropanamide?
N-[1-(2-chlorophenyl)ethyl]-N-methyl-2-sulfanylpropanamide has a molecular weight of 257.79 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chlorophenyl)ethyl]-N-methyl-2-sulfanylpropanamide is sourced from PubChem (CID 107029047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).