2-(3-hydroxyphenyl)-7-methyl-1,2,3,4a,5,10a-hexahydrochromeno[2,3-d]pyrimidine-4-thione

C18H18N2O2S — CID 74938112

IUPAC2-(3-hydroxyphenyl)-7-methyl-1,2,3,4a,5,10a-hexahydrochromeno[2,3-d]pyrimidine-4-thione
SMILESCc1ccc2c(c1)CC1C(=S)NC(c3cccc(O)c3)NC1O2
InChIInChI=1S/C18H18N2O2S/c1-10-5-6-15-12(7-10)9-14-17(22-15)19-16(20-18(14)23)11-3-2-4-13(21)8-11/h2-8,14,16-17,19,21H,9H2,1H3,(H,20,23)
InChIKeyJNGDQNJKHCFAQO-UHFFFAOYSA-N
MW326.42 g/mol
LogP2.80
Rot. Bonds1

About 2-(3-hydroxyphenyl)-7-methyl-1,2,3,4a,5,10a-hexahydrochromeno[2,3-d]pyrimidine-4-thione

2-(3-hydroxyphenyl)-7-methyl-1,2,3,4a,5,10a-hexahydrochromeno[2,3-d]pyrimidine-4-thione (PubChem CID 74938112) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-(3-hydroxyphenyl)-7-methyl-1,2,3,4a,5,10a-hexahydrochromeno[2,3-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3-hydroxyphenyl)-7-methyl-1,2,3,4a,5,10a-hexahydrochromeno[2,3-d]pyrimidine-4-thione
PubChem CID74938112
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name2-(3-hydroxyphenyl)-7-methyl-1,2,3,4a,5,10a-hexahydrochromeno[2,3-d]pyrimidine-4-thione
SMILESCc1ccc2c(c1)CC1C(=S)NC(c3cccc(O)c3)NC1O2
InChIInChI=1S/C18H18N2O2S/c1-10-5-6-15-12(7-10)9-14-17(22-15)19-16(20-18(14)23)11-3-2-4-13(21)8-11/h2-8,14,16-17,19,21H,9H2,1H3,(H,20,23)
InChIKeyJNGDQNJKHCFAQO-UHFFFAOYSA-N
XLogP2.80
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-hydroxyphenyl)-7-methyl-1,2,3,4a,5,10a-hexahydrochromeno[2,3-d]pyrimidine-4-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-chlorophenyl)-7-methyl-1,2,3,4a,5,10a-hexahydrochromeno[2,3-d]pyrimidine-4-thione
CID 78260963
2-(3-hydroxyphenyl)-9-methoxy-1,2,3,4a,5,10a-hexahydrochromeno[2,3-d]pyrimidin-4-one
CID 75641961
2-(3-hydroxyphenyl)-6-methyl-3,4-dihydro-2H-chromen-4-ol
CID 114715253
2-(3-hydroxyphenyl)-5-methylimidazolidin-4-one
CID 126989517
7-hydroxy-2-(3-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 620596
3-[[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
CID 42321377
6-bromo-2-(3-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 114674234
3-(2,4-dimethoxyphenyl)-2-(3-methoxyphenyl)-6-methyl-3,4-dihydro-2H-chromene
CID 54244396
[4-(3-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(3-methylphenyl)methanone
CID 143291298
cyclopropane;2,5-dimethyl-2,3-dihydro-1-benzofuran;ethane
CID 145338226
2,5-dimethyl-2,3-dihydro-1-benzofuran;ethane;propane
CID 145338242
2-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)ethanol
CID 117200722

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyphenyl)-7-methyl-1,2,3,4a,5,10a-hexahydrochromeno[2,3-d]pyrimidine-4-thione?
The IUPAC name of 2-(3-hydroxyphenyl)-7-methyl-1,2,3,4a,5,10a-hexahydrochromeno[2,3-d]pyrimidine-4-thione (CID 74938112) is 2-(3-hydroxyphenyl)-7-methyl-1,2,3,4a,5,10a-hexahydrochromeno[2,3-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(3-hydroxyphenyl)-7-methyl-1,2,3,4a,5,10a-hexahydrochromeno[2,3-d]pyrimidine-4-thione?
The canonical SMILES for 2-(3-hydroxyphenyl)-7-methyl-1,2,3,4a,5,10a-hexahydrochromeno[2,3-d]pyrimidine-4-thione is Cc1ccc2c(c1)CC1C(=S)NC(c3cccc(O)c3)NC1O2.
What is the InChIKey of 2-(3-hydroxyphenyl)-7-methyl-1,2,3,4a,5,10a-hexahydrochromeno[2,3-d]pyrimidine-4-thione?
The InChIKey is JNGDQNJKHCFAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-10-5-6-15-12(7-10)9-14-17(22-15)19-16(20-18(14)23)11-3-2-4-13(21)8-11/h2-8,14,16-17,19,21H,9H2,1H3,(H,20,23).
What are the key properties of 2-(3-hydroxyphenyl)-7-methyl-1,2,3,4a,5,10a-hexahydrochromeno[2,3-d]pyrimidine-4-thione?
2-(3-hydroxyphenyl)-7-methyl-1,2,3,4a,5,10a-hexahydrochromeno[2,3-d]pyrimidine-4-thione has a molecular weight of 326.42 g/mol, XLogP of 2.80, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyphenyl)-7-methyl-1,2,3,4a,5,10a-hexahydrochromeno[2,3-d]pyrimidine-4-thione is sourced from PubChem (CID 74938112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).