11-(cyclohexylmethyl)-10-thia-1,4,5,6,8,12-hexazatricyclo[7.3.0.03,7]dodeca-3,6,8,11-tetraen-2-one

C12H14N6OS — CID 10266231

IUPAC11-(cyclohexylmethyl)-10-thia-1,4,5,6,8,12-hexazatricyclo[7.3.0.03,7]dodeca-3,6,8,11-tetraen-2-one
SMILESO=c1c2n[nH]nc2nc2sc(CC3CCCCC3)nn12
InChIInChI=1S/C12H14N6OS/c19-11-9-10(15-17-14-9)13-12-18(11)16-8(20-12)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,14,15,17)
InChIKeyMLPPEIKUMYQIPH-UHFFFAOYSA-N
MW290.35 g/mol
LogP1.55
Rot. Bonds2

About 11-(cyclohexylmethyl)-10-thia-1,4,5,6,8,12-hexazatricyclo[7.3.0.03,7]dodeca-3,6,8,11-tetraen-2-one

11-(cyclohexylmethyl)-10-thia-1,4,5,6,8,12-hexazatricyclo[7.3.0.03,7]dodeca-3,6,8,11-tetraen-2-one (PubChem CID 10266231) has the molecular formula C12H14N6OS and a molecular weight of 290.35 g/mol. Its IUPAC name is 11-(cyclohexylmethyl)-10-thia-1,4,5,6,8,12-hexazatricyclo[7.3.0.03,7]dodeca-3,6,8,11-tetraen-2-one.

Molecular Properties

Compound Name11-(cyclohexylmethyl)-10-thia-1,4,5,6,8,12-hexazatricyclo[7.3.0.03,7]dodeca-3,6,8,11-tetraen-2-one
PubChem CID10266231
Molecular FormulaC12H14N6OS
Molecular Weight290.35 g/mol
Exact Mass290.09
IUPAC Name11-(cyclohexylmethyl)-10-thia-1,4,5,6,8,12-hexazatricyclo[7.3.0.03,7]dodeca-3,6,8,11-tetraen-2-one
SMILESO=c1c2n[nH]nc2nc2sc(CC3CCCCC3)nn12
InChIInChI=1S/C12H14N6OS/c19-11-9-10(15-17-14-9)13-12-18(11)16-8(20-12)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,14,15,17)
InChIKeyMLPPEIKUMYQIPH-UHFFFAOYSA-N
XLogP1.55
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 11-(cyclohexylmethyl)-10-thia-1,4,5,6,8,12-hexazatricyclo[7.3.0.03,7]dodeca-3,6,8,11-tetraen-2-one?
The IUPAC name of 11-(cyclohexylmethyl)-10-thia-1,4,5,6,8,12-hexazatricyclo[7.3.0.03,7]dodeca-3,6,8,11-tetraen-2-one (CID 10266231) is 11-(cyclohexylmethyl)-10-thia-1,4,5,6,8,12-hexazatricyclo[7.3.0.03,7]dodeca-3,6,8,11-tetraen-2-one.
What is the SMILES notation for 11-(cyclohexylmethyl)-10-thia-1,4,5,6,8,12-hexazatricyclo[7.3.0.03,7]dodeca-3,6,8,11-tetraen-2-one?
The canonical SMILES for 11-(cyclohexylmethyl)-10-thia-1,4,5,6,8,12-hexazatricyclo[7.3.0.03,7]dodeca-3,6,8,11-tetraen-2-one is O=c1c2n[nH]nc2nc2sc(CC3CCCCC3)nn12.
What is the InChIKey of 11-(cyclohexylmethyl)-10-thia-1,4,5,6,8,12-hexazatricyclo[7.3.0.03,7]dodeca-3,6,8,11-tetraen-2-one?
The InChIKey is MLPPEIKUMYQIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6OS/c19-11-9-10(15-17-14-9)13-12-18(11)16-8(20-12)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,14,15,17).
What are the key properties of 11-(cyclohexylmethyl)-10-thia-1,4,5,6,8,12-hexazatricyclo[7.3.0.03,7]dodeca-3,6,8,11-tetraen-2-one?
11-(cyclohexylmethyl)-10-thia-1,4,5,6,8,12-hexazatricyclo[7.3.0.03,7]dodeca-3,6,8,11-tetraen-2-one has a molecular weight of 290.35 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(cyclohexylmethyl)-10-thia-1,4,5,6,8,12-hexazatricyclo[7.3.0.03,7]dodeca-3,6,8,11-tetraen-2-one is sourced from PubChem (CID 10266231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).