N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(6-oxopyridazin-1-yl)propanamide

C11H16N4O2S — CID 62849077

IUPACN-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(6-oxopyridazin-1-yl)propanamide
SMILESCN(CCC(N)=S)C(=O)CCn1ncccc1=O
InChIInChI=1S/C11H16N4O2S/c1-14(7-4-9(12)18)10(16)5-8-15-11(17)3-2-6-13-15/h2-3,6H,4-5,7-8H2,1H3,(H2,12,18)
InChIKeyCRXXHTPVLVWIDY-UHFFFAOYSA-N
MW268.34 g/mol
LogP-0.23
Rot. Bonds6

About N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(6-oxopyridazin-1-yl)propanamide

N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(6-oxopyridazin-1-yl)propanamide (PubChem CID 62849077) has the molecular formula C11H16N4O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(6-oxopyridazin-1-yl)propanamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(6-oxopyridazin-1-yl)propanamide
PubChem CID62849077
Molecular FormulaC11H16N4O2S
Molecular Weight268.34 g/mol
Exact Mass268.10
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(6-oxopyridazin-1-yl)propanamide
SMILESCN(CCC(N)=S)C(=O)CCn1ncccc1=O
InChIInChI=1S/C11H16N4O2S/c1-14(7-4-9(12)18)10(16)5-8-15-11(17)3-2-6-13-15/h2-3,6H,4-5,7-8H2,1H3,(H2,12,18)
InChIKeyCRXXHTPVLVWIDY-UHFFFAOYSA-N
XLogP-0.23
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(6-oxopyridazin-1-yl)propanamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(6-oxopyridazin-1-yl)propanamide (CID 62849077) is N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(6-oxopyridazin-1-yl)propanamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(6-oxopyridazin-1-yl)propanamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(6-oxopyridazin-1-yl)propanamide is CN(CCC(N)=S)C(=O)CCn1ncccc1=O.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(6-oxopyridazin-1-yl)propanamide?
The InChIKey is CRXXHTPVLVWIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2S/c1-14(7-4-9(12)18)10(16)5-8-15-11(17)3-2-6-13-15/h2-3,6H,4-5,7-8H2,1H3,(H2,12,18).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(6-oxopyridazin-1-yl)propanamide?
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(6-oxopyridazin-1-yl)propanamide has a molecular weight of 268.34 g/mol, XLogP of -0.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(6-oxopyridazin-1-yl)propanamide is sourced from PubChem (CID 62849077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).