3-[2-[bis(pyridin-2-ylmethyl)amino]ethylimino]-2-methylbutane-2-thiol

C19H26N4S — CID 102450567

IUPAC3-[2-[bis(pyridin-2-ylmethyl)amino]ethylimino]-2-methylbutane-2-thiol
SMILESC/C(=N\CCN(Cc1ccccn1)Cc1ccccn1)C(C)(C)S
InChIInChI=1S/C19H26N4S/c1-16(19(2,3)24)20-12-13-23(14-17-8-4-6-10-21-17)15-18-9-5-7-11-22-18/h4-11,24H,12-15H2,1-3H3/b20-16+
InChIKeyNVDVQJQLLWGIDG-CAPFRKAQSA-N
MW342.51 g/mol
LogP3.65
Rot. Bonds8

About 3-[2-[bis(pyridin-2-ylmethyl)amino]ethylimino]-2-methylbutane-2-thiol

3-[2-[bis(pyridin-2-ylmethyl)amino]ethylimino]-2-methylbutane-2-thiol (PubChem CID 102450567) has the molecular formula C19H26N4S and a molecular weight of 342.51 g/mol. Its IUPAC name is 3-[2-[bis(pyridin-2-ylmethyl)amino]ethylimino]-2-methylbutane-2-thiol.

Molecular Properties

Compound Name3-[2-[bis(pyridin-2-ylmethyl)amino]ethylimino]-2-methylbutane-2-thiol
PubChem CID102450567
Molecular FormulaC19H26N4S
Molecular Weight342.51 g/mol
Exact Mass342.19
IUPAC Name3-[2-[bis(pyridin-2-ylmethyl)amino]ethylimino]-2-methylbutane-2-thiol
SMILESC/C(=N\CCN(Cc1ccccn1)Cc1ccccn1)C(C)(C)S
InChIInChI=1S/C19H26N4S/c1-16(19(2,3)24)20-12-13-23(14-17-8-4-6-10-21-17)15-18-9-5-7-11-22-18/h4-11,24H,12-15H2,1-3H3/b20-16+
InChIKeyNVDVQJQLLWGIDG-CAPFRKAQSA-N
XLogP3.65
TPSA41.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[bis(pyridin-2-ylmethyl)amino]ethylimino]-2-methylbutane-2-thiol?
The IUPAC name of 3-[2-[bis(pyridin-2-ylmethyl)amino]ethylimino]-2-methylbutane-2-thiol (CID 102450567) is 3-[2-[bis(pyridin-2-ylmethyl)amino]ethylimino]-2-methylbutane-2-thiol.
What is the SMILES notation for 3-[2-[bis(pyridin-2-ylmethyl)amino]ethylimino]-2-methylbutane-2-thiol?
The canonical SMILES for 3-[2-[bis(pyridin-2-ylmethyl)amino]ethylimino]-2-methylbutane-2-thiol is C/C(=N\CCN(Cc1ccccn1)Cc1ccccn1)C(C)(C)S.
What is the InChIKey of 3-[2-[bis(pyridin-2-ylmethyl)amino]ethylimino]-2-methylbutane-2-thiol?
The InChIKey is NVDVQJQLLWGIDG-CAPFRKAQSA-N. The full InChI is InChI=1S/C19H26N4S/c1-16(19(2,3)24)20-12-13-23(14-17-8-4-6-10-21-17)15-18-9-5-7-11-22-18/h4-11,24H,12-15H2,1-3H3/b20-16+.
What are the key properties of 3-[2-[bis(pyridin-2-ylmethyl)amino]ethylimino]-2-methylbutane-2-thiol?
3-[2-[bis(pyridin-2-ylmethyl)amino]ethylimino]-2-methylbutane-2-thiol has a molecular weight of 342.51 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[bis(pyridin-2-ylmethyl)amino]ethylimino]-2-methylbutane-2-thiol is sourced from PubChem (CID 102450567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).