5-methylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

C13H17N3OS2 — CID 3730541

IUPAC5-methylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESCSc1nc(N)c2c3c(sc2n1)COC(C(C)C)C3
InChIInChI=1S/C13H17N3OS2/c1-6(2)8-4-7-9(5-17-8)19-12-10(7)11(14)15-13(16-12)18-3/h6,8H,4-5H2,1-3H3,(H2,14,15,16)
InChIKeyBLOARQWYROJHPX-UHFFFAOYSA-N
MW295.43 g/mol
LogP3.09
Rot. Bonds2

About 5-methylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

5-methylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (PubChem CID 3730541) has the molecular formula C13H17N3OS2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 5-methylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.

Molecular Properties

Compound Name5-methylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
PubChem CID3730541
Molecular FormulaC13H17N3OS2
Molecular Weight295.43 g/mol
Exact Mass295.08
IUPAC Name5-methylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESCSc1nc(N)c2c3c(sc2n1)COC(C(C)C)C3
InChIInChI=1S/C13H17N3OS2/c1-6(2)8-4-7-9(5-17-8)19-12-10(7)11(14)15-13(16-12)18-3/h6,8H,4-5H2,1-3H3,(H2,14,15,16)
InChIKeyBLOARQWYROJHPX-UHFFFAOYSA-N
XLogP3.09
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-methylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The IUPAC name of 5-methylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (CID 3730541) is 5-methylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.
What is the SMILES notation for 5-methylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The canonical SMILES for 5-methylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is CSc1nc(N)c2c3c(sc2n1)COC(C(C)C)C3.
What is the InChIKey of 5-methylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The InChIKey is BLOARQWYROJHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS2/c1-6(2)8-4-7-9(5-17-8)19-12-10(7)11(14)15-13(16-12)18-3/h6,8H,4-5H2,1-3H3,(H2,14,15,16).
What are the key properties of 5-methylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
5-methylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine has a molecular weight of 295.43 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is sourced from PubChem (CID 3730541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).