2-[2-[[4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl-(2-sulfanylethyl)amino]ethylamino]ethanethiol

C19H32ClN3S2 — CID 12991656

IUPAC2-[2-[[4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl-(2-sulfanylethyl)amino]ethylamino]ethanethiol
SMILESCN1CCC(c2ccc(Cl)cc2)C(CN(CCS)CCNCCS)C1
InChIInChI=1S/C19H32ClN3S2/c1-22-9-6-19(16-2-4-18(20)5-3-16)17(14-22)15-23(11-13-25)10-7-21-8-12-24/h2-5,17,19,21,24-25H,6-15H2,1H3
InChIKeyVGXXVFKIPVSQPL-UHFFFAOYSA-N
MW402.07 g/mol
LogP3.13
Rot. Bonds10

About 2-[2-[[4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl-(2-sulfanylethyl)amino]ethylamino]ethanethiol

2-[2-[[4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl-(2-sulfanylethyl)amino]ethylamino]ethanethiol (PubChem CID 12991656) has the molecular formula C19H32ClN3S2 and a molecular weight of 402.07 g/mol. Its IUPAC name is 2-[2-[[4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl-(2-sulfanylethyl)amino]ethylamino]ethanethiol.

Molecular Properties

Compound Name2-[2-[[4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl-(2-sulfanylethyl)amino]ethylamino]ethanethiol
PubChem CID12991656
Molecular FormulaC19H32ClN3S2
Molecular Weight402.07 g/mol
Exact Mass401.17
IUPAC Name2-[2-[[4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl-(2-sulfanylethyl)amino]ethylamino]ethanethiol
SMILESCN1CCC(c2ccc(Cl)cc2)C(CN(CCS)CCNCCS)C1
InChIInChI=1S/C19H32ClN3S2/c1-22-9-6-19(16-2-4-18(20)5-3-16)17(14-22)15-23(11-13-25)10-7-21-8-12-24/h2-5,17,19,21,24-25H,6-15H2,1H3
InChIKeyVGXXVFKIPVSQPL-UHFFFAOYSA-N
XLogP3.13
TPSA18.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.07
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl-(2-sulfanylethyl)amino]ethylamino]ethanethiol?
The IUPAC name of 2-[2-[[4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl-(2-sulfanylethyl)amino]ethylamino]ethanethiol (CID 12991656) is 2-[2-[[4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl-(2-sulfanylethyl)amino]ethylamino]ethanethiol.
What is the SMILES notation for 2-[2-[[4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl-(2-sulfanylethyl)amino]ethylamino]ethanethiol?
The canonical SMILES for 2-[2-[[4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl-(2-sulfanylethyl)amino]ethylamino]ethanethiol is CN1CCC(c2ccc(Cl)cc2)C(CN(CCS)CCNCCS)C1.
What is the InChIKey of 2-[2-[[4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl-(2-sulfanylethyl)amino]ethylamino]ethanethiol?
The InChIKey is VGXXVFKIPVSQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32ClN3S2/c1-22-9-6-19(16-2-4-18(20)5-3-16)17(14-22)15-23(11-13-25)10-7-21-8-12-24/h2-5,17,19,21,24-25H,6-15H2,1H3.
What are the key properties of 2-[2-[[4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl-(2-sulfanylethyl)amino]ethylamino]ethanethiol?
2-[2-[[4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl-(2-sulfanylethyl)amino]ethylamino]ethanethiol has a molecular weight of 402.07 g/mol, XLogP of 3.13, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl-(2-sulfanylethyl)amino]ethylamino]ethanethiol is sourced from PubChem (CID 12991656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).