2-[2-(dimethylamino)ethyl]-6-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbut-1-enyl]pyridazin-3-one

C16H25N3OS — CID 153373054

IUPAC2-[2-(dimethylamino)ethyl]-6-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbut-1-enyl]pyridazin-3-one
SMILESC/C=C\SC(=C(C)CC)c1ccc(=O)n(CCN(C)C)n1
InChIInChI=1S/C16H25N3OS/c1-6-12-21-16(13(3)7-2)14-8-9-15(20)19(17-14)11-10-18(4)5/h6,8-9,12H,7,10-11H2,1-5H3/b12-6-,16-13?
InChIKeyRPTTXHCSSISBLU-HBWXSVSPSA-N
MW307.46 g/mol
LogP3.21
Rot. Bonds7

About 2-[2-(dimethylamino)ethyl]-6-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbut-1-enyl]pyridazin-3-one

2-[2-(dimethylamino)ethyl]-6-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbut-1-enyl]pyridazin-3-one (PubChem CID 153373054) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-6-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbut-1-enyl]pyridazin-3-one.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-6-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbut-1-enyl]pyridazin-3-one
PubChem CID153373054
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name2-[2-(dimethylamino)ethyl]-6-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbut-1-enyl]pyridazin-3-one
SMILESC/C=C\SC(=C(C)CC)c1ccc(=O)n(CCN(C)C)n1
InChIInChI=1S/C16H25N3OS/c1-6-12-21-16(13(3)7-2)14-8-9-15(20)19(17-14)11-10-18(4)5/h6,8-9,12H,7,10-11H2,1-5H3/b12-6-,16-13?
InChIKeyRPTTXHCSSISBLU-HBWXSVSPSA-N
XLogP3.21
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(dimethylamino)ethyl]-6-pyridin-3-ylpyridazin-3-one
CID 147180179
6-amino-2-[3-(dimethylamino)propyl]pyridazin-3-one
CID 114526571
1-[2-(diethylamino)ethyl]-N-(4-methoxyphenyl)-6-oxopyridazine-3-carboxamide
CID 41247965
[4-[(6-oxo-1-propylpyridazine-3-carbonyl)oxymethyl]phenyl]methyl 6-oxo-1-propylpyridazine-3-carboxylate
CID 30563601
6-oxo-N-pentan-3-yl-1-propylpyridazine-3-carboxamide
CID 78784702
1-nonyl-6-oxopyridazine-3-carboxylic acid
CID 114695797
2-methyl-2-[methyl-(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid
CID 62818484
1-butyl-N-[(2-methylpropan-2-yl)oxy]-6-oxopyridazine-3-carboxamide
CID 82724984
(2R)-2-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid
CID 54990747
2-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid
CID 43355382
2-[carboxymethyl-(6-oxo-1-propylpyridazine-3-carbonyl)amino]acetic acid
CID 63651920
1-butyl-N-[2-(dimethylamino)ethyl]-N-[(2-fluorophenyl)methyl]-6-oxopyridazine-3-carboxamide
CID 55981672

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-6-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbut-1-enyl]pyridazin-3-one?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-6-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbut-1-enyl]pyridazin-3-one (CID 153373054) is 2-[2-(dimethylamino)ethyl]-6-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbut-1-enyl]pyridazin-3-one.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-6-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbut-1-enyl]pyridazin-3-one?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-6-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbut-1-enyl]pyridazin-3-one is C/C=C\SC(=C(C)CC)c1ccc(=O)n(CCN(C)C)n1.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-6-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbut-1-enyl]pyridazin-3-one?
The InChIKey is RPTTXHCSSISBLU-HBWXSVSPSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-6-12-21-16(13(3)7-2)14-8-9-15(20)19(17-14)11-10-18(4)5/h6,8-9,12H,7,10-11H2,1-5H3/b12-6-,16-13?.
What are the key properties of 2-[2-(dimethylamino)ethyl]-6-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbut-1-enyl]pyridazin-3-one?
2-[2-(dimethylamino)ethyl]-6-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbut-1-enyl]pyridazin-3-one has a molecular weight of 307.46 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]-6-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbut-1-enyl]pyridazin-3-one is sourced from PubChem (CID 153373054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).