3-amino-N-(oxepan-4-yl)-3-sulfanylidenepropanamide

C9H16N2O2S — CID 130608137

IUPAC3-amino-N-(oxepan-4-yl)-3-sulfanylidenepropanamide
SMILESNC(=S)CC(=O)NC1CCCOCC1
InChIInChI=1S/C9H16N2O2S/c10-8(14)6-9(12)11-7-2-1-4-13-5-3-7/h7H,1-6H2,(H2,10,14)(H,11,12)
InChIKeyFVUMYPWKQQUQTQ-UHFFFAOYSA-N
MW216.31 g/mol
LogP0.35
Rot. Bonds3

About 3-amino-N-(oxepan-4-yl)-3-sulfanylidenepropanamide

3-amino-N-(oxepan-4-yl)-3-sulfanylidenepropanamide (PubChem CID 130608137) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 3-amino-N-(oxepan-4-yl)-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-N-(oxepan-4-yl)-3-sulfanylidenepropanamide
PubChem CID130608137
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name3-amino-N-(oxepan-4-yl)-3-sulfanylidenepropanamide
SMILESNC(=S)CC(=O)NC1CCCOCC1
InChIInChI=1S/C9H16N2O2S/c10-8(14)6-9(12)11-7-2-1-4-13-5-3-7/h7H,1-6H2,(H2,10,14)(H,11,12)
InChIKeyFVUMYPWKQQUQTQ-UHFFFAOYSA-N
XLogP0.35
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 50.35
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

3-amino-N-(oxan-4-yl)propanamide
CID 43610037
4-amino-N-cyclopentyl-4-sulfanylidenebutanamide
CID 82112394
2-(2-aminocyclohexyl)-N-(oxan-4-yl)acetamide
CID 62783525
4-[3-[[(4R)-oxepan-4-yl]amino]-3-oxopropyl]benzoic acid
CID 129402468
1-cyclobutyl-3-(oxan-4-yl)urea
CID 115617670
N'-cyclopentylpropanediamide
CID 126996415
N-(oxan-4-yl)-2-phenoxyacetamide
CID 61062946
2-(4-hydroxyphenoxy)-N-(oxan-4-yl)acetamide
CID 55182267
4-hydroxy-N-(oxan-4-yl)pentanamide
CID 79191727
3-amino-3-methyl-N-(oxan-4-yl)butanamide
CID 64684396
3-amino-3-sulfanylidene-N-(thiolan-3-yl)propanamide
CID 103063158
2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]-N-(oxan-4-yl)acetamide
CID 43610524

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(oxepan-4-yl)-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-N-(oxepan-4-yl)-3-sulfanylidenepropanamide (CID 130608137) is 3-amino-N-(oxepan-4-yl)-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-N-(oxepan-4-yl)-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-N-(oxepan-4-yl)-3-sulfanylidenepropanamide is NC(=S)CC(=O)NC1CCCOCC1.
What is the InChIKey of 3-amino-N-(oxepan-4-yl)-3-sulfanylidenepropanamide?
The InChIKey is FVUMYPWKQQUQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c10-8(14)6-9(12)11-7-2-1-4-13-5-3-7/h7H,1-6H2,(H2,10,14)(H,11,12).
What are the key properties of 3-amino-N-(oxepan-4-yl)-3-sulfanylidenepropanamide?
3-amino-N-(oxepan-4-yl)-3-sulfanylidenepropanamide has a molecular weight of 216.31 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(oxepan-4-yl)-3-sulfanylidenepropanamide is sourced from PubChem (CID 130608137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).