N-(2-amino-2-sulfanylideneethyl)-N'-ethyl-N'-(3-methylphenyl)oxamide

C13H17N3O2S — CID 61103383

IUPACN-(2-amino-2-sulfanylideneethyl)-N'-ethyl-N'-(3-methylphenyl)oxamide
SMILESCCN(C(=O)C(=O)NCC(N)=S)c1cccc(C)c1
InChIInChI=1S/C13H17N3O2S/c1-3-16(10-6-4-5-9(2)7-10)13(18)12(17)15-8-11(14)19/h4-7H,3,8H2,1-2H3,(H2,14,19)(H,15,17)
InChIKeyQGJPOTNQSAPVKW-UHFFFAOYSA-N
MW279.37 g/mol
LogP0.75
Rot. Bonds4

About N-(2-amino-2-sulfanylideneethyl)-N'-ethyl-N'-(3-methylphenyl)oxamide

N-(2-amino-2-sulfanylideneethyl)-N'-ethyl-N'-(3-methylphenyl)oxamide (PubChem CID 61103383) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is N-(2-amino-2-sulfanylideneethyl)-N'-ethyl-N'-(3-methylphenyl)oxamide.

Molecular Properties

Compound NameN-(2-amino-2-sulfanylideneethyl)-N'-ethyl-N'-(3-methylphenyl)oxamide
PubChem CID61103383
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC NameN-(2-amino-2-sulfanylideneethyl)-N'-ethyl-N'-(3-methylphenyl)oxamide
SMILESCCN(C(=O)C(=O)NCC(N)=S)c1cccc(C)c1
InChIInChI=1S/C13H17N3O2S/c1-3-16(10-6-4-5-9(2)7-10)13(18)12(17)15-8-11(14)19/h4-7H,3,8H2,1-2H3,(H2,14,19)(H,15,17)
InChIKeyQGJPOTNQSAPVKW-UHFFFAOYSA-N
XLogP0.75
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-ethyl-N-(3-methylbutyl)-N'-(3-methylphenyl)oxamide
CID 108532502
2-(2-amino-2-sulfanylideneethyl)-N-ethyl-N-(3-methylphenyl)benzamide
CID 94806445
N'-ethyl-N'-(3-methylphenyl)-N-(pyridin-4-ylmethyl)oxamide
CID 108518298
N'-ethyl-N-[(4-fluorophenyl)methyl]-N'-(3-methylphenyl)oxamide
CID 108530671
N'-ethyl-N'-(3-methylphenyl)-N-phenyloxamide
CID 108521844
N-(2,6-dimethylphenyl)-N'-ethyl-N'-(3-methylphenyl)oxamide
CID 108532413
N'-ethyl-N'-(3-methylphenyl)-N-[(4-sulfamoylphenyl)methyl]oxamide
CID 108520362
N-(2-tert-butylphenyl)-N'-ethyl-N'-(3-methylphenyl)oxamide
CID 108530217
N-(2-aminobenzoyl)-N'-ethyl-N'-(3-methylphenyl)oxamide
CID 108529447
N'-ethyl-N'-(3-methylphenyl)-N-pyridin-3-yloxamide
CID 108526043
N'-ethyl-N'-(3-methylphenyl)-N-(3-nitrophenyl)oxamide
CID 108513389
N-ethyl-N-(3-methylphenyl)carbamoyl chloride
CID 79001605

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-sulfanylideneethyl)-N'-ethyl-N'-(3-methylphenyl)oxamide?
The IUPAC name of N-(2-amino-2-sulfanylideneethyl)-N'-ethyl-N'-(3-methylphenyl)oxamide (CID 61103383) is N-(2-amino-2-sulfanylideneethyl)-N'-ethyl-N'-(3-methylphenyl)oxamide.
What is the SMILES notation for N-(2-amino-2-sulfanylideneethyl)-N'-ethyl-N'-(3-methylphenyl)oxamide?
The canonical SMILES for N-(2-amino-2-sulfanylideneethyl)-N'-ethyl-N'-(3-methylphenyl)oxamide is CCN(C(=O)C(=O)NCC(N)=S)c1cccc(C)c1.
What is the InChIKey of N-(2-amino-2-sulfanylideneethyl)-N'-ethyl-N'-(3-methylphenyl)oxamide?
The InChIKey is QGJPOTNQSAPVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-3-16(10-6-4-5-9(2)7-10)13(18)12(17)15-8-11(14)19/h4-7H,3,8H2,1-2H3,(H2,14,19)(H,15,17).
What are the key properties of N-(2-amino-2-sulfanylideneethyl)-N'-ethyl-N'-(3-methylphenyl)oxamide?
N-(2-amino-2-sulfanylideneethyl)-N'-ethyl-N'-(3-methylphenyl)oxamide has a molecular weight of 279.37 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-sulfanylideneethyl)-N'-ethyl-N'-(3-methylphenyl)oxamide is sourced from PubChem (CID 61103383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).