6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-prop-2-enylpyridazine-3-carboxamide

C13H18N4O3S — CID 109110428

IUPAC6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-prop-2-enylpyridazine-3-carboxamide
SMILESC=CCNC(=O)c1ccc(N(C)C2CCS(=O)(=O)C2)nn1
InChIInChI=1S/C13H18N4O3S/c1-3-7-14-13(18)11-4-5-12(16-15-11)17(2)10-6-8-21(19,20)9-10/h3-5,10H,1,6-9H2,2H3,(H,14,18)
InChIKeyBGEUTLZLWKUSLN-UHFFFAOYSA-N
MW310.38 g/mol
LogP0.02
Rot. Bonds5

About 6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-prop-2-enylpyridazine-3-carboxamide

6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-prop-2-enylpyridazine-3-carboxamide (PubChem CID 109110428) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-prop-2-enylpyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-prop-2-enylpyridazine-3-carboxamide
PubChem CID109110428
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-prop-2-enylpyridazine-3-carboxamide
SMILESC=CCNC(=O)c1ccc(N(C)C2CCS(=O)(=O)C2)nn1
InChIInChI=1S/C13H18N4O3S/c1-3-7-14-13(18)11-4-5-12(16-15-11)17(2)10-6-8-21(19,20)9-10/h3-5,10H,1,6-9H2,2H3,(H,14,18)
InChIKeyBGEUTLZLWKUSLN-UHFFFAOYSA-N
XLogP0.02
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-methylpropyl)pyridazine-3-carboxamide
CID 109111199
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-prop-2-enylpyrimidine-4-carboxamide
CID 109339657
N-tert-butyl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxamide
CID 109122927
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(4-methylphenyl)pyridazine-3-carboxamide
CID 109122939
N-(4-chlorophenyl)-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxamide
CID 109122960
6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxylic acid
CID 54919450
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(4-methoxyphenyl)methyl]pyridazine-3-carboxamide
CID 109120269
N-butan-2-yl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxamide
CID 109111581
N-(3,4-difluorophenyl)-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxamide
CID 109122985
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-ethyl-6-methylphenyl)pyridazine-3-carboxamide
CID 109122952
[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 109113352
N-[3-(dimethylamino)propyl]-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carboxamide
CID 109154402

Frequently Asked Questions

What is the IUPAC name of 6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-prop-2-enylpyridazine-3-carboxamide?
The IUPAC name of 6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-prop-2-enylpyridazine-3-carboxamide (CID 109110428) is 6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-prop-2-enylpyridazine-3-carboxamide.
What is the SMILES notation for 6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-prop-2-enylpyridazine-3-carboxamide?
The canonical SMILES for 6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-prop-2-enylpyridazine-3-carboxamide is C=CCNC(=O)c1ccc(N(C)C2CCS(=O)(=O)C2)nn1.
What is the InChIKey of 6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-prop-2-enylpyridazine-3-carboxamide?
The InChIKey is BGEUTLZLWKUSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-3-7-14-13(18)11-4-5-12(16-15-11)17(2)10-6-8-21(19,20)9-10/h3-5,10H,1,6-9H2,2H3,(H,14,18).
What are the key properties of 6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-prop-2-enylpyridazine-3-carboxamide?
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-prop-2-enylpyridazine-3-carboxamide has a molecular weight of 310.38 g/mol, XLogP of 0.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-prop-2-enylpyridazine-3-carboxamide is sourced from PubChem (CID 109110428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).