N-(3-amino-3-sulfanylidenepropyl)-3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylpropanamide

C13H20N4O3S — CID 63270737

IUPACN-(3-amino-3-sulfanylidenepropyl)-3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylpropanamide
SMILESCc1c(C)c(=O)n(CCC(=O)N(C)CCC(N)=S)[nH]c1=O
InChIInChI=1S/C13H20N4O3S/c1-8-9(2)13(20)17(15-12(8)19)7-5-11(18)16(3)6-4-10(14)21/h4-7H2,1-3H3,(H2,14,21)(H,15,19)
InChIKeyPQEIMMKAEVASFH-UHFFFAOYSA-N
MW312.39 g/mol
LogP-0.32
Rot. Bonds6

About N-(3-amino-3-sulfanylidenepropyl)-3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylpropanamide

N-(3-amino-3-sulfanylidenepropyl)-3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylpropanamide (PubChem CID 63270737) has the molecular formula C13H20N4O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylpropanamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylpropanamide
PubChem CID63270737
Molecular FormulaC13H20N4O3S
Molecular Weight312.39 g/mol
Exact Mass312.13
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylpropanamide
SMILESCc1c(C)c(=O)n(CCC(=O)N(C)CCC(N)=S)[nH]c1=O
InChIInChI=1S/C13H20N4O3S/c1-8-9(2)13(20)17(15-12(8)19)7-5-11(18)16(3)6-4-10(14)21/h4-7H2,1-3H3,(H2,14,21)(H,15,19)
InChIKeyPQEIMMKAEVASFH-UHFFFAOYSA-N
XLogP-0.32
TPSA101.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanethioamide
CID 103368938
N-(3-amino-3-sulfanylidenepropyl)-3-(3,6-dioxo-1H-pyridazin-2-yl)-N-methylpropanamide
CID 43290876
3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanamide
CID 55219479
3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanethioamide
CID 63270730
2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)ethanethioamide
CID 63270735
3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-methylpropanethioamide
CID 63270736
N-(3-amino-3-sulfanylidenepropyl)-2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylacetamide
CID 63270780
N-(2-cyanoethyl)-3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylpropanamide
CID 63271354
5-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)pentanethioamide
CID 63271394
4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)butanethioamide
CID 63271395
3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanehydrazide
CID 63578728
4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylbutanethioamide
CID 65248826

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylpropanamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylpropanamide (CID 63270737) is N-(3-amino-3-sulfanylidenepropyl)-3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylpropanamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylpropanamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylpropanamide is Cc1c(C)c(=O)n(CCC(=O)N(C)CCC(N)=S)[nH]c1=O.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylpropanamide?
The InChIKey is PQEIMMKAEVASFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-8-9(2)13(20)17(15-12(8)19)7-5-11(18)16(3)6-4-10(14)21/h4-7H2,1-3H3,(H2,14,21)(H,15,19).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylpropanamide?
N-(3-amino-3-sulfanylidenepropyl)-3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylpropanamide has a molecular weight of 312.39 g/mol, XLogP of -0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylpropanamide is sourced from PubChem (CID 63270737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).