N'-(2-amino-2-sulfanylideneethyl)-N-(1,4-dioxan-2-ylmethyl)oxamide

C9H15N3O4S — CID 54908307

IUPACN'-(2-amino-2-sulfanylideneethyl)-N-(1,4-dioxan-2-ylmethyl)oxamide
SMILESNC(=S)CNC(=O)C(=O)NCC1COCCO1
InChIInChI=1S/C9H15N3O4S/c10-7(17)4-12-9(14)8(13)11-3-6-5-15-1-2-16-6/h6H,1-5H2,(H2,10,17)(H,11,13)(H,12,14)
InChIKeyHTUQWVLZHLLXCR-UHFFFAOYSA-N
MW261.30 g/mol
LogP-2.08
Rot. Bonds4

About N'-(2-amino-2-sulfanylideneethyl)-N-(1,4-dioxan-2-ylmethyl)oxamide

N'-(2-amino-2-sulfanylideneethyl)-N-(1,4-dioxan-2-ylmethyl)oxamide (PubChem CID 54908307) has the molecular formula C9H15N3O4S and a molecular weight of 261.30 g/mol. Its IUPAC name is N'-(2-amino-2-sulfanylideneethyl)-N-(1,4-dioxan-2-ylmethyl)oxamide.

Molecular Properties

Compound NameN'-(2-amino-2-sulfanylideneethyl)-N-(1,4-dioxan-2-ylmethyl)oxamide
PubChem CID54908307
Molecular FormulaC9H15N3O4S
Molecular Weight261.30 g/mol
Exact Mass261.08
IUPAC NameN'-(2-amino-2-sulfanylideneethyl)-N-(1,4-dioxan-2-ylmethyl)oxamide
SMILESNC(=S)CNC(=O)C(=O)NCC1COCCO1
InChIInChI=1S/C9H15N3O4S/c10-7(17)4-12-9(14)8(13)11-3-6-5-15-1-2-16-6/h6H,1-5H2,(H2,10,17)(H,11,13)(H,12,14)
InChIKeyHTUQWVLZHLLXCR-UHFFFAOYSA-N
XLogP-2.08
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 5-2.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(1,4-dioxan-2-ylmethyl)-2-hydrazinyl-2-oxoacetamide
CID 61023976
N'-(2-amino-2-sulfanylideneethyl)-N-(oxolan-3-ylmethyl)oxamide
CID 62825062
1-amino-3-(1,4-dioxan-2-ylmethyl)thiourea
CID 61023162
N-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)carbamodithioate
CID 58922130
4-carbamothioyl-N-(1,4-dioxan-2-ylmethyl)benzamide
CID 54908262
1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylcarbamodithioic acid
CID 58922113
2-amino-N-(1,4-dioxan-2-ylmethyl)-2-methylpropanamide
CID 61266429
N-carbamoyl-2-(1,4-dioxan-2-ylmethylamino)acetamide
CID 60976759
3-amino-N-(1,4-dioxan-2-ylmethyl)-3-methylbutanamide
CID 64676747
3-bromo-N-(1,4-dioxan-2-ylmethyl)prop-2-ynamide
CID 130658361
(2S)-2-amino-N-[2-(1,4-dioxan-2-ylmethylamino)-2-oxoethyl]-3-methylbutanamide
CID 82961450
N-(1,4-dioxan-2-ylmethyl)hydroxylamine
CID 88551230

Frequently Asked Questions

What is the IUPAC name of N'-(2-amino-2-sulfanylideneethyl)-N-(1,4-dioxan-2-ylmethyl)oxamide?
The IUPAC name of N'-(2-amino-2-sulfanylideneethyl)-N-(1,4-dioxan-2-ylmethyl)oxamide (CID 54908307) is N'-(2-amino-2-sulfanylideneethyl)-N-(1,4-dioxan-2-ylmethyl)oxamide.
What is the SMILES notation for N'-(2-amino-2-sulfanylideneethyl)-N-(1,4-dioxan-2-ylmethyl)oxamide?
The canonical SMILES for N'-(2-amino-2-sulfanylideneethyl)-N-(1,4-dioxan-2-ylmethyl)oxamide is NC(=S)CNC(=O)C(=O)NCC1COCCO1.
What is the InChIKey of N'-(2-amino-2-sulfanylideneethyl)-N-(1,4-dioxan-2-ylmethyl)oxamide?
The InChIKey is HTUQWVLZHLLXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O4S/c10-7(17)4-12-9(14)8(13)11-3-6-5-15-1-2-16-6/h6H,1-5H2,(H2,10,17)(H,11,13)(H,12,14).
What are the key properties of N'-(2-amino-2-sulfanylideneethyl)-N-(1,4-dioxan-2-ylmethyl)oxamide?
N'-(2-amino-2-sulfanylideneethyl)-N-(1,4-dioxan-2-ylmethyl)oxamide has a molecular weight of 261.30 g/mol, XLogP of -2.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-amino-2-sulfanylideneethyl)-N-(1,4-dioxan-2-ylmethyl)oxamide is sourced from PubChem (CID 54908307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).