2-(2-methylfuran-3-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione

C12H13N3OS — CID 106482691

IUPAC2-(2-methylfuran-3-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
SMILESCc1occc1-c1nc(=S)c2c([nH]1)CCNC2
InChIInChI=1S/C12H13N3OS/c1-7-8(3-5-16-7)11-14-10-2-4-13-6-9(10)12(17)15-11/h3,5,13H,2,4,6H2,1H3,(H,14,15,17)
InChIKeyYFLAUJKGCHCCTJ-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.35
Rot. Bonds1

About 2-(2-methylfuran-3-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione

2-(2-methylfuran-3-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione (PubChem CID 106482691) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-(2-methylfuran-3-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(2-methylfuran-3-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
PubChem CID106482691
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name2-(2-methylfuran-3-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
SMILESCc1occc1-c1nc(=S)c2c([nH]1)CCNC2
InChIInChI=1S/C12H13N3OS/c1-7-8(3-5-16-7)11-14-10-2-4-13-6-9(10)12(17)15-11/h3,5,13H,2,4,6H2,1H3,(H,14,15,17)
InChIKeyYFLAUJKGCHCCTJ-UHFFFAOYSA-N
XLogP2.35
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.35
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 2-(2-methylfuran-3-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The IUPAC name of 2-(2-methylfuran-3-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione (CID 106482691) is 2-(2-methylfuran-3-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(2-methylfuran-3-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The canonical SMILES for 2-(2-methylfuran-3-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione is Cc1occc1-c1nc(=S)c2c([nH]1)CCNC2.
What is the InChIKey of 2-(2-methylfuran-3-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The InChIKey is YFLAUJKGCHCCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-7-8(3-5-16-7)11-14-10-2-4-13-6-9(10)12(17)15-11/h3,5,13H,2,4,6H2,1H3,(H,14,15,17).
What are the key properties of 2-(2-methylfuran-3-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
2-(2-methylfuran-3-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione has a molecular weight of 247.32 g/mol, XLogP of 2.35, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylfuran-3-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione is sourced from PubChem (CID 106482691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).