(3E,5Z)-8-[2-methylpropyl(piperidin-4-yl)amino]octa-1,3,5-triene-4-thiol

C17H30N2S — CID 142906918

IUPAC(3E,5Z)-8-[2-methylpropyl(piperidin-4-yl)amino]octa-1,3,5-triene-4-thiol
SMILESC=C/C=C(S)\C=C/CCN(CC(C)C)C1CCNCC1
InChIInChI=1S/C17H30N2S/c1-4-7-17(20)8-5-6-13-19(14-15(2)3)16-9-11-18-12-10-16/h4-5,7-8,15-16,18,20H,1,6,9-14H2,2-3H3/b8-5-,17-7+
InChIKeyURQPFHNOHXFCPK-YZNYGJBQSA-N
MW294.51 g/mol
LogP3.64
Rot. Bonds8

About (3E,5Z)-8-[2-methylpropyl(piperidin-4-yl)amino]octa-1,3,5-triene-4-thiol

(3E,5Z)-8-[2-methylpropyl(piperidin-4-yl)amino]octa-1,3,5-triene-4-thiol (PubChem CID 142906918) has the molecular formula C17H30N2S and a molecular weight of 294.51 g/mol. Its IUPAC name is (3E,5Z)-8-[2-methylpropyl(piperidin-4-yl)amino]octa-1,3,5-triene-4-thiol.

Molecular Properties

Compound Name(3E,5Z)-8-[2-methylpropyl(piperidin-4-yl)amino]octa-1,3,5-triene-4-thiol
PubChem CID142906918
Molecular FormulaC17H30N2S
Molecular Weight294.51 g/mol
Exact Mass294.21
IUPAC Name(3E,5Z)-8-[2-methylpropyl(piperidin-4-yl)amino]octa-1,3,5-triene-4-thiol
SMILESC=C/C=C(S)\C=C/CCN(CC(C)C)C1CCNCC1
InChIInChI=1S/C17H30N2S/c1-4-7-17(20)8-5-6-13-19(14-15(2)3)16-9-11-18-12-10-16/h4-5,7-8,15-16,18,20H,1,6,9-14H2,2-3H3/b8-5-,17-7+
InChIKeyURQPFHNOHXFCPK-YZNYGJBQSA-N
XLogP3.64
TPSA15.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.51
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-8-[2-methylpropyl(piperidin-4-yl)amino]octa-1,3,5-triene-4-thiol?
The IUPAC name of (3E,5Z)-8-[2-methylpropyl(piperidin-4-yl)amino]octa-1,3,5-triene-4-thiol (CID 142906918) is (3E,5Z)-8-[2-methylpropyl(piperidin-4-yl)amino]octa-1,3,5-triene-4-thiol.
What is the SMILES notation for (3E,5Z)-8-[2-methylpropyl(piperidin-4-yl)amino]octa-1,3,5-triene-4-thiol?
The canonical SMILES for (3E,5Z)-8-[2-methylpropyl(piperidin-4-yl)amino]octa-1,3,5-triene-4-thiol is C=C/C=C(S)\C=C/CCN(CC(C)C)C1CCNCC1.
What is the InChIKey of (3E,5Z)-8-[2-methylpropyl(piperidin-4-yl)amino]octa-1,3,5-triene-4-thiol?
The InChIKey is URQPFHNOHXFCPK-YZNYGJBQSA-N. The full InChI is InChI=1S/C17H30N2S/c1-4-7-17(20)8-5-6-13-19(14-15(2)3)16-9-11-18-12-10-16/h4-5,7-8,15-16,18,20H,1,6,9-14H2,2-3H3/b8-5-,17-7+.
What are the key properties of (3E,5Z)-8-[2-methylpropyl(piperidin-4-yl)amino]octa-1,3,5-triene-4-thiol?
(3E,5Z)-8-[2-methylpropyl(piperidin-4-yl)amino]octa-1,3,5-triene-4-thiol has a molecular weight of 294.51 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-8-[2-methylpropyl(piperidin-4-yl)amino]octa-1,3,5-triene-4-thiol is sourced from PubChem (CID 142906918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).