methyl N'-[1-[4-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-2-nitrophenyl]piperidin-4-yl]carbamimidothioate

C18H24N6O4S — CID 22158031

IUPACmethyl N'-[1-[4-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-2-nitrophenyl]piperidin-4-yl]carbamimidothioate
SMILESCS/C(N)=N\C1CCN(c2ccc(C3=NNC(=O)CC3CO)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H24N6O4S/c1-29-18(19)20-13-4-6-23(7-5-13)14-3-2-11(8-15(14)24(27)28)17-12(10-25)9-16(26)21-22-17/h2-3,8,12-13,25H,4-7,9-10H2,1H3,(H2,19,20)(H,21,26)
InChIKeyDOSLBBDPGIGHRA-UHFFFAOYSA-N
MW420.50 g/mol
LogP1.07
Rot. Bonds5

About methyl N'-[1-[4-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-2-nitrophenyl]piperidin-4-yl]carbamimidothioate

methyl N'-[1-[4-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-2-nitrophenyl]piperidin-4-yl]carbamimidothioate (PubChem CID 22158031) has the molecular formula C18H24N6O4S and a molecular weight of 420.50 g/mol. Its IUPAC name is methyl N'-[1-[4-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-2-nitrophenyl]piperidin-4-yl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[1-[4-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-2-nitrophenyl]piperidin-4-yl]carbamimidothioate
PubChem CID22158031
Molecular FormulaC18H24N6O4S
Molecular Weight420.50 g/mol
Exact Mass420.16
IUPAC Namemethyl N'-[1-[4-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-2-nitrophenyl]piperidin-4-yl]carbamimidothioate
SMILESCS/C(N)=N\C1CCN(c2ccc(C3=NNC(=O)CC3CO)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H24N6O4S/c1-29-18(19)20-13-4-6-23(7-5-13)14-3-2-11(8-15(14)24(27)28)17-12(10-25)9-16(26)21-22-17/h2-3,8,12-13,25H,4-7,9-10H2,1H3,(H2,19,20)(H,21,26)
InChIKeyDOSLBBDPGIGHRA-UHFFFAOYSA-N
XLogP1.07
TPSA146.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N'-[1-[4-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-2-nitrophenyl]piperidin-4-yl]carbamimidothioate?
The IUPAC name of methyl N'-[1-[4-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-2-nitrophenyl]piperidin-4-yl]carbamimidothioate (CID 22158031) is methyl N'-[1-[4-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-2-nitrophenyl]piperidin-4-yl]carbamimidothioate.
What is the SMILES notation for methyl N'-[1-[4-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-2-nitrophenyl]piperidin-4-yl]carbamimidothioate?
The canonical SMILES for methyl N'-[1-[4-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-2-nitrophenyl]piperidin-4-yl]carbamimidothioate is CS/C(N)=N\C1CCN(c2ccc(C3=NNC(=O)CC3CO)cc2[N+](=O)[O-])CC1.
What is the InChIKey of methyl N'-[1-[4-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-2-nitrophenyl]piperidin-4-yl]carbamimidothioate?
The InChIKey is DOSLBBDPGIGHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O4S/c1-29-18(19)20-13-4-6-23(7-5-13)14-3-2-11(8-15(14)24(27)28)17-12(10-25)9-16(26)21-22-17/h2-3,8,12-13,25H,4-7,9-10H2,1H3,(H2,19,20)(H,21,26).
What are the key properties of methyl N'-[1-[4-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-2-nitrophenyl]piperidin-4-yl]carbamimidothioate?
methyl N'-[1-[4-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-2-nitrophenyl]piperidin-4-yl]carbamimidothioate has a molecular weight of 420.50 g/mol, XLogP of 1.07, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[1-[4-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-2-nitrophenyl]piperidin-4-yl]carbamimidothioate is sourced from PubChem (CID 22158031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).