5-hydroxy-7,9-dimethyl-1,5-dihydrochromeno[4,3-d]pyrimidine-2-thione

C13H12N2O2S — CID 10934215

IUPAC5-hydroxy-7,9-dimethyl-1,5-dihydrochromeno[4,3-d]pyrimidine-2-thione
SMILESCc1cc(C)c2c(c1)-c1[nH]c(=S)ncc1C(O)O2
InChIInChI=1S/C13H12N2O2S/c1-6-3-7(2)11-8(4-6)10-9(12(16)17-11)5-14-13(18)15-10/h3-5,12,16H,1-2H3,(H,14,15,18)
InChIKeyKYIYYGMYUYEQSY-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.81
Rot. Bonds

About 5-hydroxy-7,9-dimethyl-1,5-dihydrochromeno[4,3-d]pyrimidine-2-thione

5-hydroxy-7,9-dimethyl-1,5-dihydrochromeno[4,3-d]pyrimidine-2-thione (PubChem CID 10934215) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 5-hydroxy-7,9-dimethyl-1,5-dihydrochromeno[4,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name5-hydroxy-7,9-dimethyl-1,5-dihydrochromeno[4,3-d]pyrimidine-2-thione
PubChem CID10934215
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name5-hydroxy-7,9-dimethyl-1,5-dihydrochromeno[4,3-d]pyrimidine-2-thione
SMILESCc1cc(C)c2c(c1)-c1[nH]c(=S)ncc1C(O)O2
InChIInChI=1S/C13H12N2O2S/c1-6-3-7(2)11-8(4-6)10-9(12(16)17-11)5-14-13(18)15-10/h3-5,12,16H,1-2H3,(H,14,15,18)
InChIKeyKYIYYGMYUYEQSY-UHFFFAOYSA-N
XLogP2.81
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-hydroxy-7,9-dimethyl-1,5-dihydrochromeno[4,3-d]pyrimidine-2-thione?
The IUPAC name of 5-hydroxy-7,9-dimethyl-1,5-dihydrochromeno[4,3-d]pyrimidine-2-thione (CID 10934215) is 5-hydroxy-7,9-dimethyl-1,5-dihydrochromeno[4,3-d]pyrimidine-2-thione.
What is the SMILES notation for 5-hydroxy-7,9-dimethyl-1,5-dihydrochromeno[4,3-d]pyrimidine-2-thione?
The canonical SMILES for 5-hydroxy-7,9-dimethyl-1,5-dihydrochromeno[4,3-d]pyrimidine-2-thione is Cc1cc(C)c2c(c1)-c1[nH]c(=S)ncc1C(O)O2.
What is the InChIKey of 5-hydroxy-7,9-dimethyl-1,5-dihydrochromeno[4,3-d]pyrimidine-2-thione?
The InChIKey is KYIYYGMYUYEQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-6-3-7(2)11-8(4-6)10-9(12(16)17-11)5-14-13(18)15-10/h3-5,12,16H,1-2H3,(H,14,15,18).
What are the key properties of 5-hydroxy-7,9-dimethyl-1,5-dihydrochromeno[4,3-d]pyrimidine-2-thione?
5-hydroxy-7,9-dimethyl-1,5-dihydrochromeno[4,3-d]pyrimidine-2-thione has a molecular weight of 260.32 g/mol, XLogP of 2.81, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-7,9-dimethyl-1,5-dihydrochromeno[4,3-d]pyrimidine-2-thione is sourced from PubChem (CID 10934215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).