6-methyl-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one

C12H14N2OS — CID 658824

IUPAC6-methyl-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one
SMILESCc1csc2c(=O)n3c(nc12)CCCCC3
InChIInChI=1S/C12H14N2OS/c1-8-7-16-11-10(8)13-9-5-3-2-4-6-14(9)12(11)15/h7H,2-6H2,1H3
InChIKeyNTPLSQMFBRPOSK-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.49
Rot. Bonds

About 6-methyl-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one

6-methyl-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one (PubChem CID 658824) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is 6-methyl-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one.

Molecular Properties

Compound Name6-methyl-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one
PubChem CID658824
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name6-methyl-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one
SMILESCc1csc2c(=O)n3c(nc12)CCCCC3
InChIInChI=1S/C12H14N2OS/c1-8-7-16-11-10(8)13-9-5-3-2-4-6-14(9)12(11)15/h7H,2-6H2,1H3
InChIKeyNTPLSQMFBRPOSK-UHFFFAOYSA-N
XLogP2.49
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one?
The IUPAC name of 6-methyl-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one (CID 658824) is 6-methyl-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one.
What is the SMILES notation for 6-methyl-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one?
The canonical SMILES for 6-methyl-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one is Cc1csc2c(=O)n3c(nc12)CCCCC3.
What is the InChIKey of 6-methyl-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one?
The InChIKey is NTPLSQMFBRPOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-8-7-16-11-10(8)13-9-5-3-2-4-6-14(9)12(11)15/h7H,2-6H2,1H3.
What are the key properties of 6-methyl-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one?
6-methyl-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one has a molecular weight of 234.32 g/mol, XLogP of 2.49, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one is sourced from PubChem (CID 658824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).