O-(pyridin-3-ylmethyl) N-(4-hexylsulfinylphenyl)carbamothioate

C19H24N2O2S2 — CID 54557615

IUPACO-(pyridin-3-ylmethyl) N-(4-hexylsulfinylphenyl)carbamothioate
SMILESCCCCCCS(=O)c1ccc(NC(=S)OCc2cccnc2)cc1
InChIInChI=1S/C19H24N2O2S2/c1-2-3-4-5-13-25(22)18-10-8-17(9-11-18)21-19(24)23-15-16-7-6-12-20-14-16/h6-12,14H,2-5,13,15H2,1H3,(H,21,24)
InChIKeyZOGQFKVGVBMYSV-UHFFFAOYSA-N
MW376.55 g/mol
LogP4.68
Rot. Bonds9

About O-(pyridin-3-ylmethyl) N-(4-hexylsulfinylphenyl)carbamothioate

O-(pyridin-3-ylmethyl) N-(4-hexylsulfinylphenyl)carbamothioate (PubChem CID 54557615) has the molecular formula C19H24N2O2S2 and a molecular weight of 376.55 g/mol. Its IUPAC name is O-(pyridin-3-ylmethyl) N-(4-hexylsulfinylphenyl)carbamothioate.

Molecular Properties

Compound NameO-(pyridin-3-ylmethyl) N-(4-hexylsulfinylphenyl)carbamothioate
PubChem CID54557615
Molecular FormulaC19H24N2O2S2
Molecular Weight376.55 g/mol
Exact Mass376.13
IUPAC NameO-(pyridin-3-ylmethyl) N-(4-hexylsulfinylphenyl)carbamothioate
SMILESCCCCCCS(=O)c1ccc(NC(=S)OCc2cccnc2)cc1
InChIInChI=1S/C19H24N2O2S2/c1-2-3-4-5-13-25(22)18-10-8-17(9-11-18)21-19(24)23-15-16-7-6-12-20-14-16/h6-12,14H,2-5,13,15H2,1H3,(H,21,24)
InChIKeyZOGQFKVGVBMYSV-UHFFFAOYSA-N
XLogP4.68
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 54.68
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

O-(pyridin-3-ylmethyl) N-(4-methylsulfinylphenyl)carbamothioate
CID 54039406
pyridin-3-ylmethyl hexatetracontanoate
CID 102180878
pyridin-3-ylmethyl N-butylcarbamate
CID 14002804
pyridin-3-ylmethyl 5-hexylsulfanylpentanoate
CID 91724056
pyridin-3-ylmethyl (Z)-nonadec-8-enoate
CID 91700351
pyridin-3-ylmethyl (Z)-nonadec-11-enoate
CID 91700109
1-(4-decoxyphenyl)-3-(pyridin-3-ylmethyl)urea
CID 5217676
pyridin-3-ylmethyl (3Z,9Z,12Z)-octadeca-3,9,12-trienoate
CID 91700064
pyridin-3-ylmethyl 9-methyltetradecanoate
CID 91700055
decoxy-dimethyl-(pyridin-3-ylmethoxy)silane
CID 91700280
3-oxo-N-(4-pentoxyphenyl)-5-pyridin-3-ylpentanethioamide
CID 58597342
pyridin-3-ylmethyl octadeca-6,7-dienoate
CID 91700360

Frequently Asked Questions

What is the IUPAC name of O-(pyridin-3-ylmethyl) N-(4-hexylsulfinylphenyl)carbamothioate?
The IUPAC name of O-(pyridin-3-ylmethyl) N-(4-hexylsulfinylphenyl)carbamothioate (CID 54557615) is O-(pyridin-3-ylmethyl) N-(4-hexylsulfinylphenyl)carbamothioate.
What is the SMILES notation for O-(pyridin-3-ylmethyl) N-(4-hexylsulfinylphenyl)carbamothioate?
The canonical SMILES for O-(pyridin-3-ylmethyl) N-(4-hexylsulfinylphenyl)carbamothioate is CCCCCCS(=O)c1ccc(NC(=S)OCc2cccnc2)cc1.
What is the InChIKey of O-(pyridin-3-ylmethyl) N-(4-hexylsulfinylphenyl)carbamothioate?
The InChIKey is ZOGQFKVGVBMYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2S2/c1-2-3-4-5-13-25(22)18-10-8-17(9-11-18)21-19(24)23-15-16-7-6-12-20-14-16/h6-12,14H,2-5,13,15H2,1H3,(H,21,24).
What are the key properties of O-(pyridin-3-ylmethyl) N-(4-hexylsulfinylphenyl)carbamothioate?
O-(pyridin-3-ylmethyl) N-(4-hexylsulfinylphenyl)carbamothioate has a molecular weight of 376.55 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(pyridin-3-ylmethyl) N-(4-hexylsulfinylphenyl)carbamothioate is sourced from PubChem (CID 54557615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).