3-amino-N-(4-ethyl-3-methylphenyl)-2-methyl-3-sulfanylidenepropanamide

C13H18N2OS — CID 114250349

IUPAC3-amino-N-(4-ethyl-3-methylphenyl)-2-methyl-3-sulfanylidenepropanamide
SMILESCCc1ccc(NC(=O)C(C)C(N)=S)cc1C
InChIInChI=1S/C13H18N2OS/c1-4-10-5-6-11(7-8(10)2)15-13(16)9(3)12(14)17/h5-7,9H,4H2,1-3H3,(H2,14,17)(H,15,16)
InChIKeyZAHWMVUGXYKXQL-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.42
Rot. Bonds4

About 3-amino-N-(4-ethyl-3-methylphenyl)-2-methyl-3-sulfanylidenepropanamide

3-amino-N-(4-ethyl-3-methylphenyl)-2-methyl-3-sulfanylidenepropanamide (PubChem CID 114250349) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 3-amino-N-(4-ethyl-3-methylphenyl)-2-methyl-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-N-(4-ethyl-3-methylphenyl)-2-methyl-3-sulfanylidenepropanamide
PubChem CID114250349
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name3-amino-N-(4-ethyl-3-methylphenyl)-2-methyl-3-sulfanylidenepropanamide
SMILESCCc1ccc(NC(=O)C(C)C(N)=S)cc1C
InChIInChI=1S/C13H18N2OS/c1-4-10-5-6-11(7-8(10)2)15-13(16)9(3)12(14)17/h5-7,9H,4H2,1-3H3,(H2,14,17)(H,15,16)
InChIKeyZAHWMVUGXYKXQL-UHFFFAOYSA-N
XLogP2.42
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(4-ethyl-3-methylphenyl)acetamide
CID 130495605
3-amino-N-(4-ethoxy-3-fluorophenyl)-2-methyl-3-sulfanylidenepropanamide
CID 113399765
4-amino-N-(3,4-dimethylphenyl)-2-methyl-4-sulfanylidenebutanamide
CID 82119335
(2R)-N-(4-amino-3-methylphenyl)-2-methylbutanamide
CID 40788859
3-amino-2-methyl-3-sulfanylidene-N-(3,4,5-trifluorophenyl)propanamide
CID 55119171
N-(3,4-dimethylphenyl)-3-(ethylamino)-2-methylpropanamide
CID 62852690
N-(3-bromo-4-methylphenyl)-2-carbamothioylbutanamide
CID 63334620
N-[3-(aminomethyl)-4-methylphenyl]-2-methylpropanamide
CID 82507167
2-(4-ethyl-3-methylanilino)propanenitrile
CID 130495587
N-(3-amino-4-ethylphenyl)-2-ethylbutanamide
CID 28866738
2-(ethylamino)-N-(4-ethyl-3-methylphenyl)-2-methylpropanamide
CID 114250279
N-(3-amino-4-ethylphenyl)-2-methylpentanamide
CID 43550225

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(4-ethyl-3-methylphenyl)-2-methyl-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-N-(4-ethyl-3-methylphenyl)-2-methyl-3-sulfanylidenepropanamide (CID 114250349) is 3-amino-N-(4-ethyl-3-methylphenyl)-2-methyl-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-N-(4-ethyl-3-methylphenyl)-2-methyl-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-N-(4-ethyl-3-methylphenyl)-2-methyl-3-sulfanylidenepropanamide is CCc1ccc(NC(=O)C(C)C(N)=S)cc1C.
What is the InChIKey of 3-amino-N-(4-ethyl-3-methylphenyl)-2-methyl-3-sulfanylidenepropanamide?
The InChIKey is ZAHWMVUGXYKXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-4-10-5-6-11(7-8(10)2)15-13(16)9(3)12(14)17/h5-7,9H,4H2,1-3H3,(H2,14,17)(H,15,16).
What are the key properties of 3-amino-N-(4-ethyl-3-methylphenyl)-2-methyl-3-sulfanylidenepropanamide?
3-amino-N-(4-ethyl-3-methylphenyl)-2-methyl-3-sulfanylidenepropanamide has a molecular weight of 250.37 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(4-ethyl-3-methylphenyl)-2-methyl-3-sulfanylidenepropanamide is sourced from PubChem (CID 114250349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).