(7R)-7-(4-phenylcyclohexyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene

C20H20N2S — CID 130360775

IUPAC(7R)-7-(4-phenylcyclohexyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
SMILESc1ccc(C2CCC([C@@H]3c4sccc4-c4cncn43)CC2)cc1
InChIInChI=1S/C20H20N2S/c1-2-4-14(5-3-1)15-6-8-16(9-7-15)19-20-17(10-11-23-20)18-12-21-13-22(18)19/h1-5,10-13,15-16,19H,6-9H2/t15?,16?,19-/m1/s1
InChIKeyYYRCVGMITAOEBY-LADRWXRNSA-N
MW320.46 g/mol
LogP5.49
Rot. Bonds2

About (7R)-7-(4-phenylcyclohexyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene

(7R)-7-(4-phenylcyclohexyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene (PubChem CID 130360775) has the molecular formula C20H20N2S and a molecular weight of 320.46 g/mol. Its IUPAC name is (7R)-7-(4-phenylcyclohexyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene.

Molecular Properties

Compound Name(7R)-7-(4-phenylcyclohexyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
PubChem CID130360775
Molecular FormulaC20H20N2S
Molecular Weight320.46 g/mol
Exact Mass320.13
IUPAC Name(7R)-7-(4-phenylcyclohexyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
SMILESc1ccc(C2CCC([C@@H]3c4sccc4-c4cncn43)CC2)cc1
InChIInChI=1S/C20H20N2S/c1-2-4-14(5-3-1)15-6-8-16(9-7-15)19-20-17(10-11-23-20)18-12-21-13-22(18)19/h1-5,10-13,15-16,19H,6-9H2/t15?,16?,19-/m1/s1
InChIKeyYYRCVGMITAOEBY-LADRWXRNSA-N
XLogP5.49
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.46
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7R)-7-(4-phenylcyclohexyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene?
The IUPAC name of (7R)-7-(4-phenylcyclohexyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene (CID 130360775) is (7R)-7-(4-phenylcyclohexyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene.
What is the SMILES notation for (7R)-7-(4-phenylcyclohexyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene?
The canonical SMILES for (7R)-7-(4-phenylcyclohexyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene is c1ccc(C2CCC([C@@H]3c4sccc4-c4cncn43)CC2)cc1.
What is the InChIKey of (7R)-7-(4-phenylcyclohexyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene?
The InChIKey is YYRCVGMITAOEBY-LADRWXRNSA-N. The full InChI is InChI=1S/C20H20N2S/c1-2-4-14(5-3-1)15-6-8-16(9-7-15)19-20-17(10-11-23-20)18-12-21-13-22(18)19/h1-5,10-13,15-16,19H,6-9H2/t15?,16?,19-/m1/s1.
What are the key properties of (7R)-7-(4-phenylcyclohexyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene?
(7R)-7-(4-phenylcyclohexyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene has a molecular weight of 320.46 g/mol, XLogP of 5.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(4-phenylcyclohexyl)-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene is sourced from PubChem (CID 130360775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).