3-imino-5,12,12-trimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-amine

C12H16N4OS — CID 2960253

IUPAC3-imino-5,12,12-trimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-amine
SMILES[H]/N=c1/c2c3c(sc2nc(C)n1N)COC(C)(C)C3
InChIInChI=1S/C12H16N4OS/c1-6-15-11-9(10(13)16(6)14)7-4-12(2,3)17-5-8(7)18-11/h13H,4-5,14H2,1-3H3/b13-10-
InChIKeyWKCJJIMAVFEMID-RAXLEYEMSA-N
MW264.35 g/mol
LogP1.45
Rot. Bonds

About 3-imino-5,12,12-trimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-amine

3-imino-5,12,12-trimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-amine (PubChem CID 2960253) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-imino-5,12,12-trimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-amine.

Molecular Properties

Compound Name3-imino-5,12,12-trimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-amine
PubChem CID2960253
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name3-imino-5,12,12-trimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-amine
SMILES[H]/N=c1/c2c3c(sc2nc(C)n1N)COC(C)(C)C3
InChIInChI=1S/C12H16N4OS/c1-6-15-11-9(10(13)16(6)14)7-4-12(2,3)17-5-8(7)18-11/h13H,4-5,14H2,1-3H3/b13-10-
InChIKeyWKCJJIMAVFEMID-RAXLEYEMSA-N
XLogP1.45
TPSA76.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-imino-5,12,12-trimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-imino-5,12,12-trimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-amine?
The IUPAC name of 3-imino-5,12,12-trimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-amine (CID 2960253) is 3-imino-5,12,12-trimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-amine.
What is the SMILES notation for 3-imino-5,12,12-trimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-amine?
The canonical SMILES for 3-imino-5,12,12-trimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-amine is [H]/N=c1/c2c3c(sc2nc(C)n1N)COC(C)(C)C3.
What is the InChIKey of 3-imino-5,12,12-trimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-amine?
The InChIKey is WKCJJIMAVFEMID-RAXLEYEMSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-6-15-11-9(10(13)16(6)14)7-4-12(2,3)17-5-8(7)18-11/h13H,4-5,14H2,1-3H3/b13-10-.
What are the key properties of 3-imino-5,12,12-trimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-amine?
3-imino-5,12,12-trimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-amine has a molecular weight of 264.35 g/mol, XLogP of 1.45, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-5,12,12-trimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-amine is sourced from PubChem (CID 2960253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).