2,4-dimethyl-5,6,8,9-tetrahydrothiepino[4,5-d]pyrimidine;ethane

C12H20N2S — CID 177024439

IUPAC2,4-dimethyl-5,6,8,9-tetrahydrothiepino[4,5-d]pyrimidine;ethane
SMILESCC.Cc1nc(C)c2c(n1)CCSCC2
InChIInChI=1S/C10H14N2S.C2H6/c1-7-9-3-5-13-6-4-10(9)12-8(2)11-7;1-2/h3-6H2,1-2H3;1-2H3
InChIKeyFNOFXIPAFSIASJ-UHFFFAOYSA-N
MW224.37 g/mol
LogP2.95
Rot. Bonds

About 2,4-dimethyl-5,6,8,9-tetrahydrothiepino[4,5-d]pyrimidine;ethane

2,4-dimethyl-5,6,8,9-tetrahydrothiepino[4,5-d]pyrimidine;ethane (PubChem CID 177024439) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is 2,4-dimethyl-5,6,8,9-tetrahydrothiepino[4,5-d]pyrimidine;ethane.

Molecular Properties

Compound Name2,4-dimethyl-5,6,8,9-tetrahydrothiepino[4,5-d]pyrimidine;ethane
PubChem CID177024439
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC Name2,4-dimethyl-5,6,8,9-tetrahydrothiepino[4,5-d]pyrimidine;ethane
SMILESCC.Cc1nc(C)c2c(n1)CCSCC2
InChIInChI=1S/C10H14N2S.C2H6/c1-7-9-3-5-13-6-4-10(9)12-8(2)11-7;1-2/h3-6H2,1-2H3;1-2H3
InChIKeyFNOFXIPAFSIASJ-UHFFFAOYSA-N
XLogP2.95
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5,6,8,9-tetrahydrothiepino[4,5-d]pyrimidine;ethane?
The IUPAC name of 2,4-dimethyl-5,6,8,9-tetrahydrothiepino[4,5-d]pyrimidine;ethane (CID 177024439) is 2,4-dimethyl-5,6,8,9-tetrahydrothiepino[4,5-d]pyrimidine;ethane.
What is the SMILES notation for 2,4-dimethyl-5,6,8,9-tetrahydrothiepino[4,5-d]pyrimidine;ethane?
The canonical SMILES for 2,4-dimethyl-5,6,8,9-tetrahydrothiepino[4,5-d]pyrimidine;ethane is CC.Cc1nc(C)c2c(n1)CCSCC2.
What is the InChIKey of 2,4-dimethyl-5,6,8,9-tetrahydrothiepino[4,5-d]pyrimidine;ethane?
The InChIKey is FNOFXIPAFSIASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2S.C2H6/c1-7-9-3-5-13-6-4-10(9)12-8(2)11-7;1-2/h3-6H2,1-2H3;1-2H3.
What are the key properties of 2,4-dimethyl-5,6,8,9-tetrahydrothiepino[4,5-d]pyrimidine;ethane?
2,4-dimethyl-5,6,8,9-tetrahydrothiepino[4,5-d]pyrimidine;ethane has a molecular weight of 224.37 g/mol, XLogP of 2.95, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5,6,8,9-tetrahydrothiepino[4,5-d]pyrimidine;ethane is sourced from PubChem (CID 177024439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).