[4-[(Z)-(furan-2-ylmethylcarbamothioylhydrazinylidene)methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate

C14H17N4O6PS — CID 136824451

IUPAC[4-[(Z)-(furan-2-ylmethylcarbamothioylhydrazinylidene)methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
SMILESCc1ncc(COP(=O)(O)O)c(/C=N\NC(=S)NCc2ccco2)c1O
InChIInChI=1S/C14H17N4O6PS/c1-9-13(19)12(10(5-15-9)8-24-25(20,21)22)7-17-18-14(26)16-6-11-3-2-4-23-11/h2-5,7,19H,6,8H2,1H3,(H2,16,18,26)(H2,20,21,22)/b17-7-
InChIKeyIOGIFACKSKXVGD-IDUWFGFVSA-N
MW400.35 g/mol
LogP1.30
Rot. Bonds7

About [4-[(Z)-(furan-2-ylmethylcarbamothioylhydrazinylidene)methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate

[4-[(Z)-(furan-2-ylmethylcarbamothioylhydrazinylidene)methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate (PubChem CID 136824451) has the molecular formula C14H17N4O6PS and a molecular weight of 400.35 g/mol. Its IUPAC name is [4-[(Z)-(furan-2-ylmethylcarbamothioylhydrazinylidene)methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[4-[(Z)-(furan-2-ylmethylcarbamothioylhydrazinylidene)methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
PubChem CID136824451
Molecular FormulaC14H17N4O6PS
Molecular Weight400.35 g/mol
Exact Mass400.06
IUPAC Name[4-[(Z)-(furan-2-ylmethylcarbamothioylhydrazinylidene)methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
SMILESCc1ncc(COP(=O)(O)O)c(/C=N\NC(=S)NCc2ccco2)c1O
InChIInChI=1S/C14H17N4O6PS/c1-9-13(19)12(10(5-15-9)8-24-25(20,21)22)7-17-18-14(26)16-6-11-3-2-4-23-11/h2-5,7,19H,6,8H2,1H3,(H2,16,18,26)(H2,20,21,22)/b17-7-
InChIKeyIOGIFACKSKXVGD-IDUWFGFVSA-N
XLogP1.30
TPSA149.44 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 51.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[(Z)-[(2-chloroacetyl)hydrazinylidene]methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
CID 136842026
[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneazanium
CID 135566655
1-(furan-2-ylmethyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea
CID 135643822
1-(furan-2-ylmethyl)-3-[(Z)-(2-methylphenyl)methylideneamino]thiourea
CID 7808774
(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-3-methylbutanoic acid
CID 135565315
copper;2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]propanoic acid;hydrate
CID 135539769
1-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3-(furan-2-ylmethyl)thiourea
CID 5410275
1-(furan-2-ylmethyl)-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
CID 6182059
3-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]cyclopenta-1,3-diene-1-carboxylic acid
CID 162052954
3-hydroxy-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 135852735
1-(furan-2-ylmethyl)-3-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea
CID 9396679
[5-hydroxy-6-methyl-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-pyridinyl]methyl dihydrogen phosphate
CID 6331585

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(furan-2-ylmethylcarbamothioylhydrazinylidene)methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate?
The IUPAC name of [4-[(Z)-(furan-2-ylmethylcarbamothioylhydrazinylidene)methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate (CID 136824451) is [4-[(Z)-(furan-2-ylmethylcarbamothioylhydrazinylidene)methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate.
What is the SMILES notation for [4-[(Z)-(furan-2-ylmethylcarbamothioylhydrazinylidene)methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate?
The canonical SMILES for [4-[(Z)-(furan-2-ylmethylcarbamothioylhydrazinylidene)methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate is Cc1ncc(COP(=O)(O)O)c(/C=N\NC(=S)NCc2ccco2)c1O.
What is the InChIKey of [4-[(Z)-(furan-2-ylmethylcarbamothioylhydrazinylidene)methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate?
The InChIKey is IOGIFACKSKXVGD-IDUWFGFVSA-N. The full InChI is InChI=1S/C14H17N4O6PS/c1-9-13(19)12(10(5-15-9)8-24-25(20,21)22)7-17-18-14(26)16-6-11-3-2-4-23-11/h2-5,7,19H,6,8H2,1H3,(H2,16,18,26)(H2,20,21,22)/b17-7-.
What are the key properties of [4-[(Z)-(furan-2-ylmethylcarbamothioylhydrazinylidene)methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate?
[4-[(Z)-(furan-2-ylmethylcarbamothioylhydrazinylidene)methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate has a molecular weight of 400.35 g/mol, XLogP of 1.30, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-(furan-2-ylmethylcarbamothioylhydrazinylidene)methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate is sourced from PubChem (CID 136824451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).