N-(3-amino-3-sulfanylidenepropyl)-2-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-N-methylacetamide

C13H21N5O2S — CID 114395821

IUPACN-(3-amino-3-sulfanylidenepropyl)-2-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-N-methylacetamide
SMILESCCN(C)c1cnn(CC(=O)N(C)CCC(N)=S)c(=O)c1
InChIInChI=1S/C13H21N5O2S/c1-4-16(2)10-7-12(19)18(15-8-10)9-13(20)17(3)6-5-11(14)21/h7-8H,4-6,9H2,1-3H3,(H2,14,21)
InChIKeyVOFVAFOBCSAPRY-UHFFFAOYSA-N
MW311.41 g/mol
LogP-0.17
Rot. Bonds7

About N-(3-amino-3-sulfanylidenepropyl)-2-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-N-methylacetamide

N-(3-amino-3-sulfanylidenepropyl)-2-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-N-methylacetamide (PubChem CID 114395821) has the molecular formula C13H21N5O2S and a molecular weight of 311.41 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-2-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-2-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-N-methylacetamide
PubChem CID114395821
Molecular FormulaC13H21N5O2S
Molecular Weight311.41 g/mol
Exact Mass311.14
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-2-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-N-methylacetamide
SMILESCCN(C)c1cnn(CC(=O)N(C)CCC(N)=S)c(=O)c1
InChIInChI=1S/C13H21N5O2S/c1-4-16(2)10-7-12(19)18(15-8-10)9-13(20)17(3)6-5-11(14)21/h7-8H,4-6,9H2,1-3H3,(H2,14,21)
InChIKeyVOFVAFOBCSAPRY-UHFFFAOYSA-N
XLogP-0.17
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]propanethioamide
CID 114395814
2-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]acetamide
CID 114397031
N-(3-amino-3-sulfanylidenepropyl)-3-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylpropanamide
CID 114395786
ethyl 4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-oxobutanoate
CID 114396186
N-(3-amino-3-sulfanylidenepropyl)-2-(3,5-diethylpyrazol-1-yl)-N-methylacetamide
CID 82693033
2-amino-3-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]propanamide
CID 114394012
2-[4-[2-aminoethyl(methyl)amino]-6-oxopyridazin-1-yl]acetamide
CID 103223387
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-(2-oxopyrazin-1-yl)acetamide
CID 112753725
4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid
CID 104920891
5-[ethyl(methyl)amino]-2-(4-oxopentyl)pyridazin-3-one
CID 114396211
2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-[ethyl(methyl)amino]pyridazin-3-one
CID 114396212
5-[ethyl(methyl)amino]-2-(4-hydroxybutyl)pyridazin-3-one
CID 114396533

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-2-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-N-methylacetamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-2-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-N-methylacetamide (CID 114395821) is N-(3-amino-3-sulfanylidenepropyl)-2-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-N-methylacetamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-2-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-N-methylacetamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-2-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-N-methylacetamide is CCN(C)c1cnn(CC(=O)N(C)CCC(N)=S)c(=O)c1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-2-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-N-methylacetamide?
The InChIKey is VOFVAFOBCSAPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2S/c1-4-16(2)10-7-12(19)18(15-8-10)9-13(20)17(3)6-5-11(14)21/h7-8H,4-6,9H2,1-3H3,(H2,14,21).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-2-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-N-methylacetamide?
N-(3-amino-3-sulfanylidenepropyl)-2-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-N-methylacetamide has a molecular weight of 311.41 g/mol, XLogP of -0.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-2-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-N-methylacetamide is sourced from PubChem (CID 114395821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).