N-(2-amino-2-sulfanylideneethyl)-N'-(1-methylpyrrolidin-3-yl)oxamide

C9H16N4O2S — CID 61465417

IUPACN-(2-amino-2-sulfanylideneethyl)-N'-(1-methylpyrrolidin-3-yl)oxamide
SMILESCN1CCC(NC(=O)C(=O)NCC(N)=S)C1
InChIInChI=1S/C9H16N4O2S/c1-13-3-2-6(5-13)12-9(15)8(14)11-4-7(10)16/h6H,2-5H2,1H3,(H2,10,16)(H,11,14)(H,12,15)
InChIKeyWFMOSDXUIHARKO-UHFFFAOYSA-N
MW244.32 g/mol
LogP-1.79
Rot. Bonds3

About N-(2-amino-2-sulfanylideneethyl)-N'-(1-methylpyrrolidin-3-yl)oxamide

N-(2-amino-2-sulfanylideneethyl)-N'-(1-methylpyrrolidin-3-yl)oxamide (PubChem CID 61465417) has the molecular formula C9H16N4O2S and a molecular weight of 244.32 g/mol. Its IUPAC name is N-(2-amino-2-sulfanylideneethyl)-N'-(1-methylpyrrolidin-3-yl)oxamide.

Molecular Properties

Compound NameN-(2-amino-2-sulfanylideneethyl)-N'-(1-methylpyrrolidin-3-yl)oxamide
PubChem CID61465417
Molecular FormulaC9H16N4O2S
Molecular Weight244.32 g/mol
Exact Mass244.10
IUPAC NameN-(2-amino-2-sulfanylideneethyl)-N'-(1-methylpyrrolidin-3-yl)oxamide
SMILESCN1CCC(NC(=O)C(=O)NCC(N)=S)C1
InChIInChI=1S/C9H16N4O2S/c1-13-3-2-6(5-13)12-9(15)8(14)11-4-7(10)16/h6H,2-5H2,1H3,(H2,10,16)(H,11,14)(H,12,15)
InChIKeyWFMOSDXUIHARKO-UHFFFAOYSA-N
XLogP-1.79
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 5-1.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(2-amino-2-sulfanylideneethyl)-N'-(3-ethylcyclohexyl)oxamide
CID 64748437
3-[(1-methylpyrrolidin-3-yl)amino]-2,3-dioxopropanoic acid
CID 131203416
N-(2-amino-2-sulfanylideneethyl)-N'-[2-(cyclopropylamino)-2-oxoethyl]oxamide
CID 43568518
N'-(2-amino-2-sulfanylideneethyl)-N-[(1-ethylpyrrolidin-3-yl)methyl]oxamide
CID 60857032
3-amino-N-(1-methylpyrrolidin-3-yl)propanamide
CID 61465444
ethyl N-(1-methylpyrrolidin-3-yl)carbamate
CID 61355543
2-amino-N-[(3S)-1-methylpyrrolidin-3-yl]propanamide
CID 121226101
1-(2-hydroxyethyl)-3-(1-methylpyrrolidin-3-yl)urea
CID 117234415
2,2-dimethyl-N-[(3S)-1-methylpyrrolidin-3-yl]propanamide
CID 58679843
N'-(1-methylpiperidin-4-yl)oxamide;hydrochloride
CID 22934824
2-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]propanamide
CID 90442555
N-(1-methylpyrrolidin-3-yl)butanamide
CID 18723360

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-sulfanylideneethyl)-N'-(1-methylpyrrolidin-3-yl)oxamide?
The IUPAC name of N-(2-amino-2-sulfanylideneethyl)-N'-(1-methylpyrrolidin-3-yl)oxamide (CID 61465417) is N-(2-amino-2-sulfanylideneethyl)-N'-(1-methylpyrrolidin-3-yl)oxamide.
What is the SMILES notation for N-(2-amino-2-sulfanylideneethyl)-N'-(1-methylpyrrolidin-3-yl)oxamide?
The canonical SMILES for N-(2-amino-2-sulfanylideneethyl)-N'-(1-methylpyrrolidin-3-yl)oxamide is CN1CCC(NC(=O)C(=O)NCC(N)=S)C1.
What is the InChIKey of N-(2-amino-2-sulfanylideneethyl)-N'-(1-methylpyrrolidin-3-yl)oxamide?
The InChIKey is WFMOSDXUIHARKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2S/c1-13-3-2-6(5-13)12-9(15)8(14)11-4-7(10)16/h6H,2-5H2,1H3,(H2,10,16)(H,11,14)(H,12,15).
What are the key properties of N-(2-amino-2-sulfanylideneethyl)-N'-(1-methylpyrrolidin-3-yl)oxamide?
N-(2-amino-2-sulfanylideneethyl)-N'-(1-methylpyrrolidin-3-yl)oxamide has a molecular weight of 244.32 g/mol, XLogP of -1.79, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-sulfanylideneethyl)-N'-(1-methylpyrrolidin-3-yl)oxamide is sourced from PubChem (CID 61465417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).