7-[(3-hydroxy-4-methoxyphenyl)methyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione

C15H17N3O2S — CID 24930161

IUPAC7-[(3-hydroxy-4-methoxyphenyl)methyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione
SMILESCOc1ccc(CN2CCc3cnc(=S)[nH]c3C2)cc1O
InChIInChI=1S/C15H17N3O2S/c1-20-14-3-2-10(6-13(14)19)8-18-5-4-11-7-16-15(21)17-12(11)9-18/h2-3,6-7,19H,4-5,8-9H2,1H3,(H,16,17,21)
InChIKeySOTJQQFJIQFXBS-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.41
Rot. Bonds3

About 7-[(3-hydroxy-4-methoxyphenyl)methyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione

7-[(3-hydroxy-4-methoxyphenyl)methyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione (PubChem CID 24930161) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 7-[(3-hydroxy-4-methoxyphenyl)methyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione.

Molecular Properties

Compound Name7-[(3-hydroxy-4-methoxyphenyl)methyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione
PubChem CID24930161
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name7-[(3-hydroxy-4-methoxyphenyl)methyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione
SMILESCOc1ccc(CN2CCc3cnc(=S)[nH]c3C2)cc1O
InChIInChI=1S/C15H17N3O2S/c1-20-14-3-2-10(6-13(14)19)8-18-5-4-11-7-16-15(21)17-12(11)9-18/h2-3,6-7,19H,4-5,8-9H2,1H3,(H,16,17,21)
InChIKeySOTJQQFJIQFXBS-UHFFFAOYSA-N
XLogP2.41
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-Hydroxy-3-methoxyphenyl)methyl]-3-octylthiourea
CID 10471524
1-[(4-Hydroxy-3-methoxyphenyl)methyl]-3-(2-phenylethyl)thiourea
CID 10567435
1-Dodecyl-3-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea
CID 13345236
1-Hexyl-3-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea
CID 44316380
1-[(4-Hydroxy-3-methoxyphenyl)methyl]-3-nonylthiourea
CID 44316650
1-Heptyl-3-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea
CID 44316670
1-Decyl-3-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea
CID 44316950
N-cyclohexyl-4-hydroxy-3-methoxybenzenecarbothioamide
CID 1297348
3-[(4-Hydroxy-3-methoxyphenyl)methyl]-1-methyl-1-octylthiourea
CID 44316111
(2E)-2-(4-hydroxy-3-methoxybenzylidene)-N-(4-methoxybenzyl)hydrazinecarbothioamide
CID 135517041
1-[(4-Hydroxy-3-methoxyphenyl)methyl]-3-octadecylthiourea
CID 44316246
1-[(4-Hydroxy-3-methoxyphenyl)methyl]-3-pentylthiourea
CID 44316381

Frequently Asked Questions

What is the IUPAC name of 7-[(3-hydroxy-4-methoxyphenyl)methyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione?
The IUPAC name of 7-[(3-hydroxy-4-methoxyphenyl)methyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione (CID 24930161) is 7-[(3-hydroxy-4-methoxyphenyl)methyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione.
What is the SMILES notation for 7-[(3-hydroxy-4-methoxyphenyl)methyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione?
The canonical SMILES for 7-[(3-hydroxy-4-methoxyphenyl)methyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione is COc1ccc(CN2CCc3cnc(=S)[nH]c3C2)cc1O.
What is the InChIKey of 7-[(3-hydroxy-4-methoxyphenyl)methyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione?
The InChIKey is SOTJQQFJIQFXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-20-14-3-2-10(6-13(14)19)8-18-5-4-11-7-16-15(21)17-12(11)9-18/h2-3,6-7,19H,4-5,8-9H2,1H3,(H,16,17,21).
What are the key properties of 7-[(3-hydroxy-4-methoxyphenyl)methyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione?
7-[(3-hydroxy-4-methoxyphenyl)methyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione has a molecular weight of 303.39 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-hydroxy-4-methoxyphenyl)methyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione is sourced from PubChem (CID 24930161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).