3-[4-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one

C13H12N4OS — CID 14099428

IUPAC3-[4-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESO=C1CCC(c2ccc(-n3cc[nH]c3=S)cc2)=NN1
InChIInChI=1S/C13H12N4OS/c18-12-6-5-11(15-16-12)9-1-3-10(4-2-9)17-8-7-14-13(17)19/h1-4,7-8H,5-6H2,(H,14,19)(H,16,18)
InChIKeyBVFRQAZXGJXATP-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.15
Rot. Bonds2

About 3-[4-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one

3-[4-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 14099428) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is 3-[4-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID14099428
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC Name3-[4-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESO=C1CCC(c2ccc(-n3cc[nH]c3=S)cc2)=NN1
InChIInChI=1S/C13H12N4OS/c18-12-6-5-11(15-16-12)9-1-3-10(4-2-9)17-8-7-14-13(17)19/h1-4,7-8H,5-6H2,(H,14,19)(H,16,18)
InChIKeyBVFRQAZXGJXATP-UHFFFAOYSA-N
XLogP2.15
TPSA62.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Siguazodan
CID 72124
4-[[4-(diethylamino)benzylidene]amino]-6-methyl-3-thioxo-2H-1,2,4-triazin-5-one
CID 6858457
Dnmdp-2
CID 71576742
Tocris-1148
CID 6604007
3-[4-(diethylamino)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 71576739
(R)-6-(4-(ethylamino)phenyl)-5-methyl-4,5-dihydropyridazin-3(2H)-one
CID 71576767
1-[3-(5-Oxo-1,4-dihydropyrazol-4-yl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2803680
N-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]formamide
CID 676915
3-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 13887380
3-[4-(benzylamino)phenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 13812195
3-[4-[[4-(dimethylamino)phenyl]methylamino]phenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 13812196
6-phenyl-2-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4,5-dihydropyridazin-3-one
CID 53317872

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[4-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one (CID 14099428) is 3-[4-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one is O=C1CCC(c2ccc(-n3cc[nH]c3=S)cc2)=NN1.
What is the InChIKey of 3-[4-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is BVFRQAZXGJXATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS/c18-12-6-5-11(15-16-12)9-1-3-10(4-2-9)17-8-7-14-13(17)19/h1-4,7-8H,5-6H2,(H,14,19)(H,16,18).
What are the key properties of 3-[4-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one?
3-[4-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 272.33 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 14099428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).