3-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-sulfanylidenepropanamide

C8H14N2O3S2 — CID 43648831

IUPAC3-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-sulfanylidenepropanamide
SMILESCN(C(=O)CC(N)=S)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H14N2O3S2/c1-10(8(11)4-7(9)14)6-2-3-15(12,13)5-6/h6H,2-5H2,1H3,(H2,9,14)
InChIKeyATTYKWIAWUDRNA-UHFFFAOYSA-N
MW250.34 g/mol
LogP-0.69
Rot. Bonds3

About 3-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-sulfanylidenepropanamide

3-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-sulfanylidenepropanamide (PubChem CID 43648831) has the molecular formula C8H14N2O3S2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-sulfanylidenepropanamide
PubChem CID43648831
Molecular FormulaC8H14N2O3S2
Molecular Weight250.34 g/mol
Exact Mass250.04
IUPAC Name3-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-sulfanylidenepropanamide
SMILESCN(C(=O)CC(N)=S)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H14N2O3S2/c1-10(8(11)4-7(9)14)6-2-3-15(12,13)5-6/h6H,2-5H2,1H3,(H2,9,14)
InChIKeyATTYKWIAWUDRNA-UHFFFAOYSA-N
XLogP-0.69
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-sulfanylidenepropanamide (CID 43648831) is 3-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-sulfanylidenepropanamide is CN(C(=O)CC(N)=S)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-sulfanylidenepropanamide?
The InChIKey is ATTYKWIAWUDRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3S2/c1-10(8(11)4-7(9)14)6-2-3-15(12,13)5-6/h6H,2-5H2,1H3,(H2,9,14).
What are the key properties of 3-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-sulfanylidenepropanamide?
3-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-sulfanylidenepropanamide has a molecular weight of 250.34 g/mol, XLogP of -0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-sulfanylidenepropanamide is sourced from PubChem (CID 43648831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).