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

C19H19N3O4S — CID 46506570

IUPAC2-(3,5-dimethoxyphenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carbothioamide
SMILESCOc1cc(/N=c2\oc3c(C)ncc(CO)c3cc2C(N)=S)cc(OC)c1
InChIInChI=1S/C19H19N3O4S/c1-10-17-15(11(9-23)8-21-10)7-16(18(20)27)19(26-17)22-12-4-13(24-2)6-14(5-12)25-3/h4-8,23H,9H2,1-3H3,(H2,20,27)/b22-19-
InChIKeyYAJWRQWSBNVJHM-QOCHGBHMSA-N
MW385.45 g/mol
LogP2.51
Rot. Bonds5

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

2-(3,5-dimethoxyphenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carbothioamide (PubChem CID 46506570) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is 2-(3,5-dimethoxyphenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(3,5-dimethoxyphenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carbothioamide
PubChem CID46506570
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name2-(3,5-dimethoxyphenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carbothioamide
SMILESCOc1cc(/N=c2\oc3c(C)ncc(CO)c3cc2C(N)=S)cc(OC)c1
InChIInChI=1S/C19H19N3O4S/c1-10-17-15(11(9-23)8-21-10)7-16(18(20)27)19(26-17)22-12-4-13(24-2)6-14(5-12)25-3/h4-8,23H,9H2,1-3H3,(H2,20,27)/b22-19-
InChIKeyYAJWRQWSBNVJHM-QOCHGBHMSA-N
XLogP2.51
TPSA103.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-(3,5-dimethoxyphenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carbothioamide?
The IUPAC name of 2-(3,5-dimethoxyphenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carbothioamide (CID 46506570) is 2-(3,5-dimethoxyphenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carbothioamide.
What is the SMILES notation for 2-(3,5-dimethoxyphenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carbothioamide?
The canonical SMILES for 2-(3,5-dimethoxyphenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carbothioamide is COc1cc(/N=c2\oc3c(C)ncc(CO)c3cc2C(N)=S)cc(OC)c1.
What is the InChIKey of 2-(3,5-dimethoxyphenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carbothioamide?
The InChIKey is YAJWRQWSBNVJHM-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-10-17-15(11(9-23)8-21-10)7-16(18(20)27)19(26-17)22-12-4-13(24-2)6-14(5-12)25-3/h4-8,23H,9H2,1-3H3,(H2,20,27)/b22-19-.
What are the key properties of 2-(3,5-dimethoxyphenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carbothioamide?
2-(3,5-dimethoxyphenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carbothioamide has a molecular weight of 385.45 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyphenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carbothioamide is sourced from PubChem (CID 46506570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).