2-butylsulfanyl-6-hexylsulfanylpyridine-4-carbothioamide

C16H26N2S3 — CID 2754844

IUPAC2-butylsulfanyl-6-hexylsulfanylpyridine-4-carbothioamide
SMILESCCCCCCSc1cc(C(N)=S)cc(SCCCC)n1
InChIInChI=1S/C16H26N2S3/c1-3-5-7-8-10-21-15-12-13(16(17)19)11-14(18-15)20-9-6-4-2/h11-12H,3-10H2,1-2H3,(H2,17,19)
InChIKeyHJIRDIUGXFSDJX-UHFFFAOYSA-N
MW342.60 g/mol
LogP5.28
Rot. Bonds11

About 2-butylsulfanyl-6-hexylsulfanylpyridine-4-carbothioamide

2-butylsulfanyl-6-hexylsulfanylpyridine-4-carbothioamide (PubChem CID 2754844) has the molecular formula C16H26N2S3 and a molecular weight of 342.60 g/mol. Its IUPAC name is 2-butylsulfanyl-6-hexylsulfanylpyridine-4-carbothioamide.

Molecular Properties

Compound Name2-butylsulfanyl-6-hexylsulfanylpyridine-4-carbothioamide
PubChem CID2754844
Molecular FormulaC16H26N2S3
Molecular Weight342.60 g/mol
Exact Mass342.13
IUPAC Name2-butylsulfanyl-6-hexylsulfanylpyridine-4-carbothioamide
SMILESCCCCCCSc1cc(C(N)=S)cc(SCCCC)n1
InChIInChI=1S/C16H26N2S3/c1-3-5-7-8-10-21-15-12-13(16(17)19)11-14(18-15)20-9-6-4-2/h11-12H,3-10H2,1-2H3,(H2,17,19)
InChIKeyHJIRDIUGXFSDJX-UHFFFAOYSA-N
XLogP5.28
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.60
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethylsulfanyl-6-hexylsulfanylpyridine-4-carbothioamide
CID 3003530
6-pentylsulfanyl-2-propylpyrimidin-4-amine
CID 107765305
4-N-methyl-6-pentylsulfanylpyrimidine-2,4-diamine
CID 107765242
4-chloro-2-ethyl-6-pentylsulfanylpyrimidine
CID 107751102
2-amino-6-hexylsulfanylpyridine-3,5-dicarbonitrile
CID 5037576
(6-butylsulfanyl-2-methylpyrimidin-4-yl)hydrazine
CID 80921659
2,6-dimethyl-4-nonylsulfanylphenol
CID 66619666
6-octylsulfanyl-1,2,4-triazine
CID 70269580
heptyl carbamodithioate
CID 3738854
3-heptoxy-5-methoxybenzenecarbothioamide
CID 103567277
3-methoxy-5-octoxybenzenecarbothioamide
CID 103567279
6-octylsulfanylpyridin-3-ol
CID 25140722

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-6-hexylsulfanylpyridine-4-carbothioamide?
The IUPAC name of 2-butylsulfanyl-6-hexylsulfanylpyridine-4-carbothioamide (CID 2754844) is 2-butylsulfanyl-6-hexylsulfanylpyridine-4-carbothioamide.
What is the SMILES notation for 2-butylsulfanyl-6-hexylsulfanylpyridine-4-carbothioamide?
The canonical SMILES for 2-butylsulfanyl-6-hexylsulfanylpyridine-4-carbothioamide is CCCCCCSc1cc(C(N)=S)cc(SCCCC)n1.
What is the InChIKey of 2-butylsulfanyl-6-hexylsulfanylpyridine-4-carbothioamide?
The InChIKey is HJIRDIUGXFSDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2S3/c1-3-5-7-8-10-21-15-12-13(16(17)19)11-14(18-15)20-9-6-4-2/h11-12H,3-10H2,1-2H3,(H2,17,19).
What are the key properties of 2-butylsulfanyl-6-hexylsulfanylpyridine-4-carbothioamide?
2-butylsulfanyl-6-hexylsulfanylpyridine-4-carbothioamide has a molecular weight of 342.60 g/mol, XLogP of 5.28, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-6-hexylsulfanylpyridine-4-carbothioamide is sourced from PubChem (CID 2754844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).