(5Z)-7,8-diamino-1-cyclooctyl-3,4,7,8-tetrahydro-2H-azocine-2-thiol

C15H29N3S — CID 166805792

IUPAC(5Z)-7,8-diamino-1-cyclooctyl-3,4,7,8-tetrahydro-2H-azocine-2-thiol
SMILESNC1/C=C\CCC(S)N(C2CCCCCCC2)C1N
InChIInChI=1S/C15H29N3S/c16-13-10-6-7-11-14(19)18(15(13)17)12-8-4-2-1-3-5-9-12/h6,10,12-15,19H,1-5,7-9,11,16-17H2/b10-6-
InChIKeyKVXZMECRTWMHBJ-POHAHGRESA-N
MW283.48 g/mol
LogP2.62
Rot. Bonds1

About (5Z)-7,8-diamino-1-cyclooctyl-3,4,7,8-tetrahydro-2H-azocine-2-thiol

(5Z)-7,8-diamino-1-cyclooctyl-3,4,7,8-tetrahydro-2H-azocine-2-thiol (PubChem CID 166805792) has the molecular formula C15H29N3S and a molecular weight of 283.48 g/mol. Its IUPAC name is (5Z)-7,8-diamino-1-cyclooctyl-3,4,7,8-tetrahydro-2H-azocine-2-thiol.

Molecular Properties

Compound Name(5Z)-7,8-diamino-1-cyclooctyl-3,4,7,8-tetrahydro-2H-azocine-2-thiol
PubChem CID166805792
Molecular FormulaC15H29N3S
Molecular Weight283.48 g/mol
Exact Mass283.21
IUPAC Name(5Z)-7,8-diamino-1-cyclooctyl-3,4,7,8-tetrahydro-2H-azocine-2-thiol
SMILESNC1/C=C\CCC(S)N(C2CCCCCCC2)C1N
InChIInChI=1S/C15H29N3S/c16-13-10-6-7-11-14(19)18(15(13)17)12-8-4-2-1-3-5-9-12/h6,10,12-15,19H,1-5,7-9,11,16-17H2/b10-6-
InChIKeyKVXZMECRTWMHBJ-POHAHGRESA-N
XLogP2.62
TPSA55.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.48
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-7,8-diamino-1-cyclooctyl-3,4,7,8-tetrahydro-2H-azocine-2-thiol?
The IUPAC name of (5Z)-7,8-diamino-1-cyclooctyl-3,4,7,8-tetrahydro-2H-azocine-2-thiol (CID 166805792) is (5Z)-7,8-diamino-1-cyclooctyl-3,4,7,8-tetrahydro-2H-azocine-2-thiol.
What is the SMILES notation for (5Z)-7,8-diamino-1-cyclooctyl-3,4,7,8-tetrahydro-2H-azocine-2-thiol?
The canonical SMILES for (5Z)-7,8-diamino-1-cyclooctyl-3,4,7,8-tetrahydro-2H-azocine-2-thiol is NC1/C=C\CCC(S)N(C2CCCCCCC2)C1N.
What is the InChIKey of (5Z)-7,8-diamino-1-cyclooctyl-3,4,7,8-tetrahydro-2H-azocine-2-thiol?
The InChIKey is KVXZMECRTWMHBJ-POHAHGRESA-N. The full InChI is InChI=1S/C15H29N3S/c16-13-10-6-7-11-14(19)18(15(13)17)12-8-4-2-1-3-5-9-12/h6,10,12-15,19H,1-5,7-9,11,16-17H2/b10-6-.
What are the key properties of (5Z)-7,8-diamino-1-cyclooctyl-3,4,7,8-tetrahydro-2H-azocine-2-thiol?
(5Z)-7,8-diamino-1-cyclooctyl-3,4,7,8-tetrahydro-2H-azocine-2-thiol has a molecular weight of 283.48 g/mol, XLogP of 2.62, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-7,8-diamino-1-cyclooctyl-3,4,7,8-tetrahydro-2H-azocine-2-thiol is sourced from PubChem (CID 166805792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).