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

C12H19N5O2S — CID 114395782

IUPACN-(3-amino-3-sulfanylidenepropyl)-2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylacetamide
SMILESCN(CCC(N)=S)C(=O)Cn1ncc(N(C)C)cc1=O
InChIInChI=1S/C12H19N5O2S/c1-15(2)9-6-11(18)17(14-7-9)8-12(19)16(3)5-4-10(13)20/h6-7H,4-5,8H2,1-3H3,(H2,13,20)
InChIKeyHTKNONLOFXJMAW-UHFFFAOYSA-N
MW297.38 g/mol
LogP-0.56
Rot. Bonds6

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

N-(3-amino-3-sulfanylidenepropyl)-2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylacetamide (PubChem CID 114395782) has the molecular formula C12H19N5O2S and a molecular weight of 297.38 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylacetamide
PubChem CID114395782
Molecular FormulaC12H19N5O2S
Molecular Weight297.38 g/mol
Exact Mass297.13
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylacetamide
SMILESCN(CCC(N)=S)C(=O)Cn1ncc(N(C)C)cc1=O
InChIInChI=1S/C12H19N5O2S/c1-15(2)9-6-11(18)17(14-7-9)8-12(19)16(3)5-4-10(13)20/h6-7H,4-5,8H2,1-3H3,(H2,13,20)
InChIKeyHTKNONLOFXJMAW-UHFFFAOYSA-N
XLogP-0.56
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 5-0.56
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

2-[4-(dimethylamino)-6-oxopyridazin-1(6H)-yl]-N-(1,1-dimethylpropyl)acetamide
CID 72901531
2-[[4-(Diethylamino)-6-oxopyridazin-1-yl]methyl]-3,3,3-trifluoropropanethioamide
CID 103369004
3,3,3-Trifluoro-2-[[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]methyl]propanethioamide
CID 103369005
2-[4-(4-Methyl-1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]propanamide
CID 56887383
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-(6-oxopyridazin-1-yl)acetamide
CID 62849427
1-methyl-4-(6-oxo-1H-pyridazin-4-yl)-1,4-diazepan-2-one
CID 102888065
2-(4-amino-6-oxopyridazin-1-yl)-N,N-diethylacetamide
CID 103218169
2-(4-amino-6-oxopyridazin-1-yl)-N-ethyl-N-methylacetamide
CID 103218180
5-Amino-2-[3-(dimethylamino)propyl]pyridazin-3-one
CID 103218206
5-Amino-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyridazin-3-one
CID 103218209
2-(4-amino-6-oxopyridazin-1-yl)-N-propylacetamide
CID 103218215
2-(4-amino-6-oxopyridazin-1-yl)-N-(2-methylpropyl)acetamide
CID 103218238

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylacetamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylacetamide (CID 114395782) is N-(3-amino-3-sulfanylidenepropyl)-2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylacetamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylacetamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylacetamide is CN(CCC(N)=S)C(=O)Cn1ncc(N(C)C)cc1=O.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylacetamide?
The InChIKey is HTKNONLOFXJMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2S/c1-15(2)9-6-11(18)17(14-7-9)8-12(19)16(3)5-4-10(13)20/h6-7H,4-5,8H2,1-3H3,(H2,13,20).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylacetamide?
N-(3-amino-3-sulfanylidenepropyl)-2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylacetamide has a molecular weight of 297.38 g/mol, XLogP of -0.56, 6 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-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylacetamide is sourced from PubChem (CID 114395782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).