5-(hydroxymethyl)-2-(3-methoxyphenyl)imino-8-methylpyrano[2,3-c]pyridine-3-carbothioamide

C18H17N3O3S — CID 7125874

IUPAC5-(hydroxymethyl)-2-(3-methoxyphenyl)imino-8-methylpyrano[2,3-c]pyridine-3-carbothioamide
SMILESCOc1cccc(/N=c2\oc3c(C)ncc(CO)c3cc2C(N)=S)c1
InChIInChI=1S/C18H17N3O3S/c1-10-16-14(11(9-22)8-20-10)7-15(17(19)25)18(24-16)21-12-4-3-5-13(6-12)23-2/h3-8,22H,9H2,1-2H3,(H2,19,25)/b21-18-
InChIKeyMLQKJRHZEVFIBU-UZYVYHOESA-N
MW355.42 g/mol
LogP2.50
Rot. Bonds4

About 5-(hydroxymethyl)-2-(3-methoxyphenyl)imino-8-methylpyrano[2,3-c]pyridine-3-carbothioamide

5-(hydroxymethyl)-2-(3-methoxyphenyl)imino-8-methylpyrano[2,3-c]pyridine-3-carbothioamide (PubChem CID 7125874) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 5-(hydroxymethyl)-2-(3-methoxyphenyl)imino-8-methylpyrano[2,3-c]pyridine-3-carbothioamide.

Molecular Properties

Compound Name5-(hydroxymethyl)-2-(3-methoxyphenyl)imino-8-methylpyrano[2,3-c]pyridine-3-carbothioamide
PubChem CID7125874
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name5-(hydroxymethyl)-2-(3-methoxyphenyl)imino-8-methylpyrano[2,3-c]pyridine-3-carbothioamide
SMILESCOc1cccc(/N=c2\oc3c(C)ncc(CO)c3cc2C(N)=S)c1
InChIInChI=1S/C18H17N3O3S/c1-10-16-14(11(9-22)8-20-10)7-15(17(19)25)18(24-16)21-12-4-3-5-13(6-12)23-2/h3-8,22H,9H2,1-2H3,(H2,19,25)/b21-18-
InChIKeyMLQKJRHZEVFIBU-UZYVYHOESA-N
XLogP2.50
TPSA93.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-2-(3-methoxyphenyl)imino-8-methylpyrano[2,3-c]pyridine-3-carbothioamide?
The IUPAC name of 5-(hydroxymethyl)-2-(3-methoxyphenyl)imino-8-methylpyrano[2,3-c]pyridine-3-carbothioamide (CID 7125874) is 5-(hydroxymethyl)-2-(3-methoxyphenyl)imino-8-methylpyrano[2,3-c]pyridine-3-carbothioamide.
What is the SMILES notation for 5-(hydroxymethyl)-2-(3-methoxyphenyl)imino-8-methylpyrano[2,3-c]pyridine-3-carbothioamide?
The canonical SMILES for 5-(hydroxymethyl)-2-(3-methoxyphenyl)imino-8-methylpyrano[2,3-c]pyridine-3-carbothioamide is COc1cccc(/N=c2\oc3c(C)ncc(CO)c3cc2C(N)=S)c1.
What is the InChIKey of 5-(hydroxymethyl)-2-(3-methoxyphenyl)imino-8-methylpyrano[2,3-c]pyridine-3-carbothioamide?
The InChIKey is MLQKJRHZEVFIBU-UZYVYHOESA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-10-16-14(11(9-22)8-20-10)7-15(17(19)25)18(24-16)21-12-4-3-5-13(6-12)23-2/h3-8,22H,9H2,1-2H3,(H2,19,25)/b21-18-.
What are the key properties of 5-(hydroxymethyl)-2-(3-methoxyphenyl)imino-8-methylpyrano[2,3-c]pyridine-3-carbothioamide?
5-(hydroxymethyl)-2-(3-methoxyphenyl)imino-8-methylpyrano[2,3-c]pyridine-3-carbothioamide has a molecular weight of 355.42 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-2-(3-methoxyphenyl)imino-8-methylpyrano[2,3-c]pyridine-3-carbothioamide is sourced from PubChem (CID 7125874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).