9-cyclohexyl-6-thia-9,19-diazapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),2-diene

C22H32N2S — CID 90184079

IUPAC9-cyclohexyl-6-thia-9,19-diazapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),2-diene
SMILESC1=C2C3CSCC3N(C3CCCCC3)C2CC2=C1NC1CCCCC21
InChIInChI=1S/C22H32N2S/c1-2-6-14(7-3-1)24-21-11-16-15-8-4-5-9-19(15)23-20(16)10-17(21)18-12-25-13-22(18)24/h10,14-15,18-19,21-23H,1-9,11-13H2
InChIKeyDQKAMDLVUVVIBO-UHFFFAOYSA-N
MW356.58 g/mol
LogP4.48
Rot. Bonds1

About 9-cyclohexyl-6-thia-9,19-diazapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),2-diene

9-cyclohexyl-6-thia-9,19-diazapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),2-diene (PubChem CID 90184079) has the molecular formula C22H32N2S and a molecular weight of 356.58 g/mol. Its IUPAC name is 9-cyclohexyl-6-thia-9,19-diazapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),2-diene.

Molecular Properties

Compound Name9-cyclohexyl-6-thia-9,19-diazapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),2-diene
PubChem CID90184079
Molecular FormulaC22H32N2S
Molecular Weight356.58 g/mol
Exact Mass356.23
IUPAC Name9-cyclohexyl-6-thia-9,19-diazapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),2-diene
SMILESC1=C2C3CSCC3N(C3CCCCC3)C2CC2=C1NC1CCCCC21
InChIInChI=1S/C22H32N2S/c1-2-6-14(7-3-1)24-21-11-16-15-8-4-5-9-19(15)23-20(16)10-17(21)18-12-25-13-22(18)24/h10,14-15,18-19,21-23H,1-9,11-13H2
InChIKeyDQKAMDLVUVVIBO-UHFFFAOYSA-N
XLogP4.48
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.58
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-cyclohexyl-6-thia-9,19-diazapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),2-diene?
The IUPAC name of 9-cyclohexyl-6-thia-9,19-diazapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),2-diene (CID 90184079) is 9-cyclohexyl-6-thia-9,19-diazapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),2-diene.
What is the SMILES notation for 9-cyclohexyl-6-thia-9,19-diazapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),2-diene?
The canonical SMILES for 9-cyclohexyl-6-thia-9,19-diazapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),2-diene is C1=C2C3CSCC3N(C3CCCCC3)C2CC2=C1NC1CCCCC21.
What is the InChIKey of 9-cyclohexyl-6-thia-9,19-diazapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),2-diene?
The InChIKey is DQKAMDLVUVVIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2S/c1-2-6-14(7-3-1)24-21-11-16-15-8-4-5-9-19(15)23-20(16)10-17(21)18-12-25-13-22(18)24/h10,14-15,18-19,21-23H,1-9,11-13H2.
What are the key properties of 9-cyclohexyl-6-thia-9,19-diazapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),2-diene?
9-cyclohexyl-6-thia-9,19-diazapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),2-diene has a molecular weight of 356.58 g/mol, XLogP of 4.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexyl-6-thia-9,19-diazapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),2-diene is sourced from PubChem (CID 90184079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).