4-amino-N-(2-methoxy-5-methylphenyl)-4-sulfanylidenebutanamide

C12H16N2O2S — CID 94270072

IUPAC4-amino-N-(2-methoxy-5-methylphenyl)-4-sulfanylidenebutanamide
SMILESCOc1ccc(C)cc1NC(=O)CCC(N)=S
InChIInChI=1S/C12H16N2O2S/c1-8-3-4-10(16-2)9(7-8)14-12(15)6-5-11(13)17/h3-4,7H,5-6H2,1-2H3,(H2,13,17)(H,14,15)
InChIKeyZNAVDTSNEMXFIU-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.01
Rot. Bonds5

About 4-amino-N-(2-methoxy-5-methylphenyl)-4-sulfanylidenebutanamide

4-amino-N-(2-methoxy-5-methylphenyl)-4-sulfanylidenebutanamide (PubChem CID 94270072) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 4-amino-N-(2-methoxy-5-methylphenyl)-4-sulfanylidenebutanamide.

Molecular Properties

Compound Name4-amino-N-(2-methoxy-5-methylphenyl)-4-sulfanylidenebutanamide
PubChem CID94270072
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name4-amino-N-(2-methoxy-5-methylphenyl)-4-sulfanylidenebutanamide
SMILESCOc1ccc(C)cc1NC(=O)CCC(N)=S
InChIInChI=1S/C12H16N2O2S/c1-8-3-4-10(16-2)9(7-8)14-12(15)6-5-11(13)17/h3-4,7H,5-6H2,1-2H3,(H2,13,17)(H,14,15)
InChIKeyZNAVDTSNEMXFIU-UHFFFAOYSA-N
XLogP2.01
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxy-5-methylphenyl)-4-oxopentanamide
CID 60636995
N,N'-bis(2-methoxy-5-methylphenyl)pentanediamide
CID 5142107
3-(3,4-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)propanamide
CID 2684730
N-(2-methoxy-5-methylphenyl)dodecanamide
CID 4196048
ethane;(2-methoxy-5-methylphenyl)urea
CID 142042876
N-(2-methoxy-5-methylphenyl)-3-(4-methylanilino)propanamide
CID 109034471
2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
CID 1447930
4-(4-chlorophenyl)-N-(2-methoxy-5-methylphenyl)-4-oxobutanamide
CID 26709895
1-(carbamothioylamino)-3-(2-methoxy-5-methylphenyl)urea
CID 44725083
N-[3-(2-methoxy-5-methylanilino)-3-oxopropyl]-2-methylpropanamide
CID 50875904
N'-(2,5-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)propanediamide
CID 108955778
N'-(5-ethyl-1,3,4-thiadiazol-2-yl)-N-(2-methoxy-5-methylphenyl)butanediamide
CID 934244

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2-methoxy-5-methylphenyl)-4-sulfanylidenebutanamide?
The IUPAC name of 4-amino-N-(2-methoxy-5-methylphenyl)-4-sulfanylidenebutanamide (CID 94270072) is 4-amino-N-(2-methoxy-5-methylphenyl)-4-sulfanylidenebutanamide.
What is the SMILES notation for 4-amino-N-(2-methoxy-5-methylphenyl)-4-sulfanylidenebutanamide?
The canonical SMILES for 4-amino-N-(2-methoxy-5-methylphenyl)-4-sulfanylidenebutanamide is COc1ccc(C)cc1NC(=O)CCC(N)=S.
What is the InChIKey of 4-amino-N-(2-methoxy-5-methylphenyl)-4-sulfanylidenebutanamide?
The InChIKey is ZNAVDTSNEMXFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-8-3-4-10(16-2)9(7-8)14-12(15)6-5-11(13)17/h3-4,7H,5-6H2,1-2H3,(H2,13,17)(H,14,15).
What are the key properties of 4-amino-N-(2-methoxy-5-methylphenyl)-4-sulfanylidenebutanamide?
4-amino-N-(2-methoxy-5-methylphenyl)-4-sulfanylidenebutanamide has a molecular weight of 252.34 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2-methoxy-5-methylphenyl)-4-sulfanylidenebutanamide is sourced from PubChem (CID 94270072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).