N-methyl-3-[[2-(4-sulfanylphenyl)acetyl]amino]propanamide

C12H16N2O2S — CID 107027277

IUPACN-methyl-3-[[2-(4-sulfanylphenyl)acetyl]amino]propanamide
SMILESCNC(=O)CCNC(=O)Cc1ccc(S)cc1
InChIInChI=1S/C12H16N2O2S/c1-13-11(15)6-7-14-12(16)8-9-2-4-10(17)5-3-9/h2-5,17H,6-8H2,1H3,(H,13,15)(H,14,16)
InChIKeyMOOKZSQIDOQEGF-UHFFFAOYSA-N
MW252.34 g/mol
LogP0.77
Rot. Bonds5

About N-methyl-3-[[2-(4-sulfanylphenyl)acetyl]amino]propanamide

N-methyl-3-[[2-(4-sulfanylphenyl)acetyl]amino]propanamide (PubChem CID 107027277) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is N-methyl-3-[[2-(4-sulfanylphenyl)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-methyl-3-[[2-(4-sulfanylphenyl)acetyl]amino]propanamide
PubChem CID107027277
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC NameN-methyl-3-[[2-(4-sulfanylphenyl)acetyl]amino]propanamide
SMILESCNC(=O)CCNC(=O)Cc1ccc(S)cc1
InChIInChI=1S/C12H16N2O2S/c1-13-11(15)6-7-14-12(16)8-9-2-4-10(17)5-3-9/h2-5,17H,6-8H2,1H3,(H,13,15)(H,14,16)
InChIKeyMOOKZSQIDOQEGF-UHFFFAOYSA-N
XLogP0.77
TPSA58.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(carbamoylamino)ethyl]-2-(4-sulfanylphenyl)acetamide
CID 107034090
N-(2-methylpropyl)-2-(4-sulfanylphenyl)acetamide
CID 107019509
N-methyl-N'-[3-(methylamino)-3-oxopropyl]butanediamide
CID 10680195
N-(3-propoxypropyl)-2-(4-sulfanylphenyl)acetamide
CID 107033812
N-[2-oxo-2-(propan-2-ylamino)ethyl]-2-(4-sulfanylphenyl)acetamide
CID 107023123
N-[2-[cyclopentyl(methyl)amino]ethyl]-2-(4-sulfanylphenyl)acetamide
CID 107029703
N-[2-(1-methylpyrazol-4-yl)ethyl]-2-(4-sulfanylphenyl)acetamide
CID 107032863
N-(2-chloroprop-2-enyl)-2-(4-sulfanylphenyl)acetamide
CID 107035066
4-[2-[[4-[2-[[3-(methylamino)-3-oxopropyl]amino]-2-oxoethyl]phenyl]methylamino]-2-oxoethoxy]-N-propylbutanamide
CID 59745815
2,6-dihydroxy-N-[3-(methylamino)-3-oxopropyl]benzamide
CID 103890327
N-[(2-methylcyclopropyl)methyl]-2-(4-sulfanylphenyl)acetamide
CID 107035035
3-[[2-[4-[[[2-(3-formamidopropoxy)acetyl]amino]methyl]phenyl]acetyl]amino]-N-methylpropanamide
CID 59745848

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[2-(4-sulfanylphenyl)acetyl]amino]propanamide?
The IUPAC name of N-methyl-3-[[2-(4-sulfanylphenyl)acetyl]amino]propanamide (CID 107027277) is N-methyl-3-[[2-(4-sulfanylphenyl)acetyl]amino]propanamide.
What is the SMILES notation for N-methyl-3-[[2-(4-sulfanylphenyl)acetyl]amino]propanamide?
The canonical SMILES for N-methyl-3-[[2-(4-sulfanylphenyl)acetyl]amino]propanamide is CNC(=O)CCNC(=O)Cc1ccc(S)cc1.
What is the InChIKey of N-methyl-3-[[2-(4-sulfanylphenyl)acetyl]amino]propanamide?
The InChIKey is MOOKZSQIDOQEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-13-11(15)6-7-14-12(16)8-9-2-4-10(17)5-3-9/h2-5,17H,6-8H2,1H3,(H,13,15)(H,14,16).
What are the key properties of N-methyl-3-[[2-(4-sulfanylphenyl)acetyl]amino]propanamide?
N-methyl-3-[[2-(4-sulfanylphenyl)acetyl]amino]propanamide has a molecular weight of 252.34 g/mol, XLogP of 0.77, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[2-(4-sulfanylphenyl)acetyl]amino]propanamide is sourced from PubChem (CID 107027277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).