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

C14H18N2OS — CID 899012

IUPAC4-propan-2-yl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
SMILESCC(C)c1csc2nc3n(c(=O)c12)CCCCC3
InChIInChI=1S/C14H18N2OS/c1-9(2)10-8-18-13-12(10)14(17)16-7-5-3-4-6-11(16)15-13/h8-9H,3-7H2,1-2H3
InChIKeyYYGVBFMDJVYSDR-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.31
Rot. Bonds1

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

4-propan-2-yl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one (PubChem CID 899012) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 4-propan-2-yl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name4-propan-2-yl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
PubChem CID899012
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name4-propan-2-yl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
SMILESCC(C)c1csc2nc3n(c(=O)c12)CCCCC3
InChIInChI=1S/C14H18N2OS/c1-9(2)10-8-18-13-12(10)14(17)16-7-5-3-4-6-11(16)15-13/h8-9H,3-7H2,1-2H3
InChIKeyYYGVBFMDJVYSDR-UHFFFAOYSA-N
XLogP3.31
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one?
The IUPAC name of 4-propan-2-yl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one (CID 899012) is 4-propan-2-yl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one.
What is the SMILES notation for 4-propan-2-yl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one?
The canonical SMILES for 4-propan-2-yl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one is CC(C)c1csc2nc3n(c(=O)c12)CCCCC3.
What is the InChIKey of 4-propan-2-yl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one?
The InChIKey is YYGVBFMDJVYSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-9(2)10-8-18-13-12(10)14(17)16-7-5-3-4-6-11(16)15-13/h8-9H,3-7H2,1-2H3.
What are the key properties of 4-propan-2-yl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one?
4-propan-2-yl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one has a molecular weight of 262.38 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one is sourced from PubChem (CID 899012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).