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

C11H14N4OS — CID 839008

IUPAC3-imino-11,11-dimethyl-12-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(sc2ncn1N)CC(C)(C)OC3
InChIInChI=1S/C11H14N4OS/c1-11(2)3-7-6(4-16-11)8-9(12)15(13)5-14-10(8)17-7/h5,12H,3-4,13H2,1-2H3/b12-9-
InChIKeyXKJQAVXTUOTFNC-XFXZXTDPSA-N
MW250.33 g/mol
LogP1.14
Rot. Bonds

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

3-imino-11,11-dimethyl-12-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-amine (PubChem CID 839008) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is 3-imino-11,11-dimethyl-12-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-11,11-dimethyl-12-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-amine
PubChem CID839008
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC Name3-imino-11,11-dimethyl-12-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(sc2ncn1N)CC(C)(C)OC3
InChIInChI=1S/C11H14N4OS/c1-11(2)3-7-6(4-16-11)8-9(12)15(13)5-14-10(8)17-7/h5,12H,3-4,13H2,1-2H3/b12-9-
InChIKeyXKJQAVXTUOTFNC-XFXZXTDPSA-N
XLogP1.14
TPSA76.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-imino-11,11-dimethyl-12-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-11,11-dimethyl-12-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-amine (CID 839008) is 3-imino-11,11-dimethyl-12-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-11,11-dimethyl-12-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-11,11-dimethyl-12-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(sc2ncn1N)CC(C)(C)OC3.
What is the InChIKey of 3-imino-11,11-dimethyl-12-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-amine?
The InChIKey is XKJQAVXTUOTFNC-XFXZXTDPSA-N. The full InChI is InChI=1S/C11H14N4OS/c1-11(2)3-7-6(4-16-11)8-9(12)15(13)5-14-10(8)17-7/h5,12H,3-4,13H2,1-2H3/b12-9-.
What are the key properties of 3-imino-11,11-dimethyl-12-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-amine?
3-imino-11,11-dimethyl-12-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 250.33 g/mol, XLogP of 1.14, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-11,11-dimethyl-12-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 839008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).