12-cyclohexyl-8-thia-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene

C13H20N4S — CID 82047957

IUPAC12-cyclohexyl-8-thia-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene
SMILESC1CCC(c2nnc3n2NC2CCCC2S3)CC1
InChIInChI=1S/C13H20N4S/c1-2-5-9(6-3-1)12-14-15-13-17(12)16-10-7-4-8-11(10)18-13/h9-11,16H,1-8H2
InChIKeyOHHJVZZHIRKAGG-UHFFFAOYSA-N
MW264.40 g/mol
LogP2.90
Rot. Bonds1

About 12-cyclohexyl-8-thia-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene

12-cyclohexyl-8-thia-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene (PubChem CID 82047957) has the molecular formula C13H20N4S and a molecular weight of 264.40 g/mol. Its IUPAC name is 12-cyclohexyl-8-thia-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene.

Molecular Properties

Compound Name12-cyclohexyl-8-thia-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene
PubChem CID82047957
Molecular FormulaC13H20N4S
Molecular Weight264.40 g/mol
Exact Mass264.14
IUPAC Name12-cyclohexyl-8-thia-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene
SMILESC1CCC(c2nnc3n2NC2CCCC2S3)CC1
InChIInChI=1S/C13H20N4S/c1-2-5-9(6-3-1)12-14-15-13-17(12)16-10-7-4-8-11(10)18-13/h9-11,16H,1-8H2
InChIKeyOHHJVZZHIRKAGG-UHFFFAOYSA-N
XLogP2.90
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.40
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 12-cyclohexyl-8-thia-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene?
The IUPAC name of 12-cyclohexyl-8-thia-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene (CID 82047957) is 12-cyclohexyl-8-thia-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene.
What is the SMILES notation for 12-cyclohexyl-8-thia-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene?
The canonical SMILES for 12-cyclohexyl-8-thia-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene is C1CCC(c2nnc3n2NC2CCCC2S3)CC1.
What is the InChIKey of 12-cyclohexyl-8-thia-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene?
The InChIKey is OHHJVZZHIRKAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S/c1-2-5-9(6-3-1)12-14-15-13-17(12)16-10-7-4-8-11(10)18-13/h9-11,16H,1-8H2.
What are the key properties of 12-cyclohexyl-8-thia-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene?
12-cyclohexyl-8-thia-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene has a molecular weight of 264.40 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-cyclohexyl-8-thia-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene is sourced from PubChem (CID 82047957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).