2,6-bis(cyclohexylsulfanyl)pyridine-4-carbothioamide

C18H26N2S3 — CID 10832752

IUPAC2,6-bis(cyclohexylsulfanyl)pyridine-4-carbothioamide
SMILESNC(=S)c1cc(SC2CCCCC2)nc(SC2CCCCC2)c1
InChIInChI=1S/C18H26N2S3/c19-18(21)13-11-16(22-14-7-3-1-4-8-14)20-17(12-13)23-15-9-5-2-6-10-15/h11-12,14-15H,1-10H2,(H2,19,21)
InChIKeyWTBKAEJGOGFMNV-UHFFFAOYSA-N
MW366.62 g/mol
LogP5.57
Rot. Bonds5

About 2,6-bis(cyclohexylsulfanyl)pyridine-4-carbothioamide

2,6-bis(cyclohexylsulfanyl)pyridine-4-carbothioamide (PubChem CID 10832752) has the molecular formula C18H26N2S3 and a molecular weight of 366.62 g/mol. Its IUPAC name is 2,6-bis(cyclohexylsulfanyl)pyridine-4-carbothioamide.

Molecular Properties

Compound Name2,6-bis(cyclohexylsulfanyl)pyridine-4-carbothioamide
PubChem CID10832752
Molecular FormulaC18H26N2S3
Molecular Weight366.62 g/mol
Exact Mass366.13
IUPAC Name2,6-bis(cyclohexylsulfanyl)pyridine-4-carbothioamide
SMILESNC(=S)c1cc(SC2CCCCC2)nc(SC2CCCCC2)c1
InChIInChI=1S/C18H26N2S3/c19-18(21)13-11-16(22-14-7-3-1-4-8-14)20-17(12-13)23-15-9-5-2-6-10-15/h11-12,14-15H,1-10H2,(H2,19,21)
InChIKeyWTBKAEJGOGFMNV-UHFFFAOYSA-N
XLogP5.57
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.62
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(cyclohexylsulfanyl)pyridine-4-carbothioamide?
The IUPAC name of 2,6-bis(cyclohexylsulfanyl)pyridine-4-carbothioamide (CID 10832752) is 2,6-bis(cyclohexylsulfanyl)pyridine-4-carbothioamide.
What is the SMILES notation for 2,6-bis(cyclohexylsulfanyl)pyridine-4-carbothioamide?
The canonical SMILES for 2,6-bis(cyclohexylsulfanyl)pyridine-4-carbothioamide is NC(=S)c1cc(SC2CCCCC2)nc(SC2CCCCC2)c1.
What is the InChIKey of 2,6-bis(cyclohexylsulfanyl)pyridine-4-carbothioamide?
The InChIKey is WTBKAEJGOGFMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2S3/c19-18(21)13-11-16(22-14-7-3-1-4-8-14)20-17(12-13)23-15-9-5-2-6-10-15/h11-12,14-15H,1-10H2,(H2,19,21).
What are the key properties of 2,6-bis(cyclohexylsulfanyl)pyridine-4-carbothioamide?
2,6-bis(cyclohexylsulfanyl)pyridine-4-carbothioamide has a molecular weight of 366.62 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(cyclohexylsulfanyl)pyridine-4-carbothioamide is sourced from PubChem (CID 10832752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).