2-N,6-N-bis(2-tert-butylsulfanylethyl)pyridine-2,6-dicarbothioamide

C19H31N3S4 — CID 24936104

IUPAC2-N,6-N-bis(2-tert-butylsulfanylethyl)pyridine-2,6-dicarbothioamide
SMILESCC(C)(C)SCCNC(=S)c1cccc(C(=S)NCCSC(C)(C)C)n1
InChIInChI=1S/C19H31N3S4/c1-18(2,3)25-12-10-20-16(23)14-8-7-9-15(22-14)17(24)21-11-13-26-19(4,5)6/h7-9H,10-13H2,1-6H3,(H,20,23)(H,21,24)
InChIKeyJFUQLHSMAKQEMR-UHFFFAOYSA-N
MW429.75 g/mol
LogP4.68
Rot. Bonds8

About 2-N,6-N-bis(2-tert-butylsulfanylethyl)pyridine-2,6-dicarbothioamide

2-N,6-N-bis(2-tert-butylsulfanylethyl)pyridine-2,6-dicarbothioamide (PubChem CID 24936104) has the molecular formula C19H31N3S4 and a molecular weight of 429.75 g/mol. Its IUPAC name is 2-N,6-N-bis(2-tert-butylsulfanylethyl)pyridine-2,6-dicarbothioamide.

Molecular Properties

Compound Name2-N,6-N-bis(2-tert-butylsulfanylethyl)pyridine-2,6-dicarbothioamide
PubChem CID24936104
Molecular FormulaC19H31N3S4
Molecular Weight429.75 g/mol
Exact Mass429.14
IUPAC Name2-N,6-N-bis(2-tert-butylsulfanylethyl)pyridine-2,6-dicarbothioamide
SMILESCC(C)(C)SCCNC(=S)c1cccc(C(=S)NCCSC(C)(C)C)n1
InChIInChI=1S/C19H31N3S4/c1-18(2,3)25-12-10-20-16(23)14-8-7-9-15(22-14)17(24)21-11-13-26-19(4,5)6/h7-9H,10-13H2,1-6H3,(H,20,23)(H,21,24)
InChIKeyJFUQLHSMAKQEMR-UHFFFAOYSA-N
XLogP4.68
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.75
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N,6-N-bis(2-tert-butylsulfanylethyl)pyridine-2,6-dicarbothioamide?
The IUPAC name of 2-N,6-N-bis(2-tert-butylsulfanylethyl)pyridine-2,6-dicarbothioamide (CID 24936104) is 2-N,6-N-bis(2-tert-butylsulfanylethyl)pyridine-2,6-dicarbothioamide.
What is the SMILES notation for 2-N,6-N-bis(2-tert-butylsulfanylethyl)pyridine-2,6-dicarbothioamide?
The canonical SMILES for 2-N,6-N-bis(2-tert-butylsulfanylethyl)pyridine-2,6-dicarbothioamide is CC(C)(C)SCCNC(=S)c1cccc(C(=S)NCCSC(C)(C)C)n1.
What is the InChIKey of 2-N,6-N-bis(2-tert-butylsulfanylethyl)pyridine-2,6-dicarbothioamide?
The InChIKey is JFUQLHSMAKQEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3S4/c1-18(2,3)25-12-10-20-16(23)14-8-7-9-15(22-14)17(24)21-11-13-26-19(4,5)6/h7-9H,10-13H2,1-6H3,(H,20,23)(H,21,24).
What are the key properties of 2-N,6-N-bis(2-tert-butylsulfanylethyl)pyridine-2,6-dicarbothioamide?
2-N,6-N-bis(2-tert-butylsulfanylethyl)pyridine-2,6-dicarbothioamide has a molecular weight of 429.75 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,6-N-bis(2-tert-butylsulfanylethyl)pyridine-2,6-dicarbothioamide is sourced from PubChem (CID 24936104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).