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

C13H21N5O2S — CID 114395786

IUPACN-(3-amino-3-sulfanylidenepropyl)-3-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylpropanamide
SMILESCN(CCC(N)=S)C(=O)CCn1ncc(N(C)C)cc1=O
InChIInChI=1S/C13H21N5O2S/c1-16(2)10-8-13(20)18(15-9-10)7-5-12(19)17(3)6-4-11(14)21/h8-9H,4-7H2,1-3H3,(H2,14,21)
InChIKeyJDRATGNKTVWSRP-UHFFFAOYSA-N
MW311.41 g/mol
LogP-0.17
Rot. Bonds7

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

N-(3-amino-3-sulfanylidenepropyl)-3-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylpropanamide (PubChem CID 114395786) has the molecular formula C13H21N5O2S and a molecular weight of 311.41 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-3-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylpropanamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-3-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylpropanamide
PubChem CID114395786
Molecular FormulaC13H21N5O2S
Molecular Weight311.41 g/mol
Exact Mass311.14
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-3-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylpropanamide
SMILESCN(CCC(N)=S)C(=O)CCn1ncc(N(C)C)cc1=O
InChIInChI=1S/C13H21N5O2S/c1-16(2)10-8-13(20)18(15-9-10)7-5-12(19)17(3)6-4-11(14)21/h8-9H,4-7H2,1-3H3,(H2,14,21)
InChIKeyJDRATGNKTVWSRP-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'}

Analyze N-(3-amino-3-sulfanylidenepropyl)-3-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-3-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylpropanamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-3-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylpropanamide (CID 114395786) is N-(3-amino-3-sulfanylidenepropyl)-3-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylpropanamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-3-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylpropanamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-3-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylpropanamide is CN(CCC(N)=S)C(=O)CCn1ncc(N(C)C)cc1=O.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-3-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylpropanamide?
The InChIKey is JDRATGNKTVWSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2S/c1-16(2)10-8-13(20)18(15-9-10)7-5-12(19)17(3)6-4-11(14)21/h8-9H,4-7H2,1-3H3,(H2,14,21).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-3-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylpropanamide?
N-(3-amino-3-sulfanylidenepropyl)-3-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylpropanamide 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)-3-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylpropanamide is sourced from PubChem (CID 114395786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).