1-[2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitroanilino]ethyl]-1-sulfanylurea

C14H18N6O4S — CID 57214828

IUPAC1-[2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitroanilino]ethyl]-1-sulfanylurea
SMILESCC1CC(=O)NN=C1c1ccc(NCCN(S)C(N)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18N6O4S/c1-8-6-12(21)17-18-13(8)9-2-3-10(11(7-9)20(23)24)16-4-5-19(25)14(15)22/h2-3,7-8,16,25H,4-6H2,1H3,(H2,15,22)(H,17,21)
InChIKeyUKUHMDYBNRAMMK-UHFFFAOYSA-N
MW366.40 g/mol
LogP1.09
Rot. Bonds6

About 1-[2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitroanilino]ethyl]-1-sulfanylurea

1-[2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitroanilino]ethyl]-1-sulfanylurea (PubChem CID 57214828) has the molecular formula C14H18N6O4S and a molecular weight of 366.40 g/mol. Its IUPAC name is 1-[2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitroanilino]ethyl]-1-sulfanylurea.

Molecular Properties

Compound Name1-[2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitroanilino]ethyl]-1-sulfanylurea
PubChem CID57214828
Molecular FormulaC14H18N6O4S
Molecular Weight366.40 g/mol
Exact Mass366.11
IUPAC Name1-[2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitroanilino]ethyl]-1-sulfanylurea
SMILESCC1CC(=O)NN=C1c1ccc(NCCN(S)C(N)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18N6O4S/c1-8-6-12(21)17-18-13(8)9-2-3-10(11(7-9)20(23)24)16-4-5-19(25)14(15)22/h2-3,7-8,16,25H,4-6H2,1H3,(H2,15,22)(H,17,21)
InChIKeyUKUHMDYBNRAMMK-UHFFFAOYSA-N
XLogP1.09
TPSA142.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[4-(3-aminopropylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 14459484
N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitrophenyl]cyclohexanecarboxamide
CID 20516927
3-[4-(3-aminopropylamino)-3-nitrophenyl]-4-(hydroxymethyl)-4,5-dihydro-1H-pyridazin-6-one
CID 14459478
3-[4-(4-acetylpiperazin-1-yl)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 14459466
methyl N'-[2-[4-(6-methyl-2-oxo-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2-nitroanilino]ethyl]carbamimidothioate;hydroiodide
CID 173370982
4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)benzamide
CID 14623690
N,N-diethyl-4-[(4R)-4-methyl-6-methylidene-4,5-dihydro-1H-pyridazin-3-yl]-2-nitroaniline
CID 118668773
(4R)-3-(3,4-difluorophenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 71576736
2-(methylamino)-N-[2-(methylamino)acetyl]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]acetamide
CID 70375339
(4-chlorophenyl)-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]carbamothioic S-acid
CID 88735059
4-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]-2H-phthalazin-1-one
CID 3660521
2-[4-(5-methyl-3-oxo-4,5-dihydro-2H-pyridin-6-yl)-2-nitrophenyl]guanidine
CID 158336808

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitroanilino]ethyl]-1-sulfanylurea?
The IUPAC name of 1-[2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitroanilino]ethyl]-1-sulfanylurea (CID 57214828) is 1-[2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitroanilino]ethyl]-1-sulfanylurea.
What is the SMILES notation for 1-[2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitroanilino]ethyl]-1-sulfanylurea?
The canonical SMILES for 1-[2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitroanilino]ethyl]-1-sulfanylurea is CC1CC(=O)NN=C1c1ccc(NCCN(S)C(N)=O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitroanilino]ethyl]-1-sulfanylurea?
The InChIKey is UKUHMDYBNRAMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O4S/c1-8-6-12(21)17-18-13(8)9-2-3-10(11(7-9)20(23)24)16-4-5-19(25)14(15)22/h2-3,7-8,16,25H,4-6H2,1H3,(H2,15,22)(H,17,21).
What are the key properties of 1-[2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitroanilino]ethyl]-1-sulfanylurea?
1-[2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitroanilino]ethyl]-1-sulfanylurea has a molecular weight of 366.40 g/mol, XLogP of 1.09, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitroanilino]ethyl]-1-sulfanylurea is sourced from PubChem (CID 57214828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).