2-(3-formylphenyl)sulfanyl-N-(methylcarbamoyl)propanamide

C12H14N2O3S — CID 66356400

IUPAC2-(3-formylphenyl)sulfanyl-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)C(C)Sc1cccc(C=O)c1
InChIInChI=1S/C12H14N2O3S/c1-8(11(16)14-12(17)13-2)18-10-5-3-4-9(6-10)7-15/h3-8H,1-2H3,(H2,13,14,16,17)
InChIKeyYZYJEPZLRPGNMW-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.44
Rot. Bonds4

About 2-(3-formylphenyl)sulfanyl-N-(methylcarbamoyl)propanamide

2-(3-formylphenyl)sulfanyl-N-(methylcarbamoyl)propanamide (PubChem CID 66356400) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-(3-formylphenyl)sulfanyl-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-(3-formylphenyl)sulfanyl-N-(methylcarbamoyl)propanamide
PubChem CID66356400
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name2-(3-formylphenyl)sulfanyl-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)C(C)Sc1cccc(C=O)c1
InChIInChI=1S/C12H14N2O3S/c1-8(11(16)14-12(17)13-2)18-10-5-3-4-9(6-10)7-15/h3-8H,1-2H3,(H2,13,14,16,17)
InChIKeyYZYJEPZLRPGNMW-UHFFFAOYSA-N
XLogP1.44
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(methylcarbamoyl)-2-(3-methylphenyl)sulfanylpropanamide
CID 47449275
(2S)-2-(3-chlorophenyl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 95318510
2-(3-formylphenyl)sulfanyl-N-(3-methylbutyl)propanamide
CID 66354927
(2S)-N-(ethylcarbamoyl)-2-(3-methylphenyl)sulfanylpropanamide
CID 94214694
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(methylcarbamoyl)propanamide
CID 7976615
3-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylbenzaldehyde
CID 66354077
2-[3-(ethylaminomethyl)phenyl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 66346878
2-(2-amino-3-methylphenyl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 79147156
2-(3-hydroxyphenyl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide
CID 122141662
2-(3-methylphenyl)sulfanyl-N-(phenylcarbamoyl)propanamide
CID 60594345
(2R)-2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 7743634
(2R)-2-(2,5-dimethylphenyl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 7458289

Frequently Asked Questions

What is the IUPAC name of 2-(3-formylphenyl)sulfanyl-N-(methylcarbamoyl)propanamide?
The IUPAC name of 2-(3-formylphenyl)sulfanyl-N-(methylcarbamoyl)propanamide (CID 66356400) is 2-(3-formylphenyl)sulfanyl-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for 2-(3-formylphenyl)sulfanyl-N-(methylcarbamoyl)propanamide?
The canonical SMILES for 2-(3-formylphenyl)sulfanyl-N-(methylcarbamoyl)propanamide is CNC(=O)NC(=O)C(C)Sc1cccc(C=O)c1.
What is the InChIKey of 2-(3-formylphenyl)sulfanyl-N-(methylcarbamoyl)propanamide?
The InChIKey is YZYJEPZLRPGNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-8(11(16)14-12(17)13-2)18-10-5-3-4-9(6-10)7-15/h3-8H,1-2H3,(H2,13,14,16,17).
What are the key properties of 2-(3-formylphenyl)sulfanyl-N-(methylcarbamoyl)propanamide?
2-(3-formylphenyl)sulfanyl-N-(methylcarbamoyl)propanamide has a molecular weight of 266.32 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-formylphenyl)sulfanyl-N-(methylcarbamoyl)propanamide is sourced from PubChem (CID 66356400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).