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

C14H14N2O2S2 — CID 54039406

IUPACO-(pyridin-3-ylmethyl) N-(4-methylsulfinylphenyl)carbamothioate
SMILESCS(=O)c1ccc(NC(=S)OCc2cccnc2)cc1
InChIInChI=1S/C14H14N2O2S2/c1-20(17)13-6-4-12(5-7-13)16-14(19)18-10-11-3-2-8-15-9-11/h2-9H,10H2,1H3,(H,16,19)
InChIKeyLLGYEKJWXZNAQU-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.73
Rot. Bonds4

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

O-(pyridin-3-ylmethyl) N-(4-methylsulfinylphenyl)carbamothioate (PubChem CID 54039406) has the molecular formula C14H14N2O2S2 and a molecular weight of 306.41 g/mol. Its IUPAC name is O-(pyridin-3-ylmethyl) N-(4-methylsulfinylphenyl)carbamothioate.

Molecular Properties

Compound NameO-(pyridin-3-ylmethyl) N-(4-methylsulfinylphenyl)carbamothioate
PubChem CID54039406
Molecular FormulaC14H14N2O2S2
Molecular Weight306.41 g/mol
Exact Mass306.05
IUPAC NameO-(pyridin-3-ylmethyl) N-(4-methylsulfinylphenyl)carbamothioate
SMILESCS(=O)c1ccc(NC(=S)OCc2cccnc2)cc1
InChIInChI=1S/C14H14N2O2S2/c1-20(17)13-6-4-12(5-7-13)16-14(19)18-10-11-3-2-8-15-9-11/h2-9H,10H2,1H3,(H,16,19)
InChIKeyLLGYEKJWXZNAQU-UHFFFAOYSA-N
XLogP2.73
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

O-(pyridin-3-ylmethyl) N-(4-hexylsulfinylphenyl)carbamothioate
CID 54557615
N-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]acetamide
CID 7678953
3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 4070113
pyridin-3-ylmethyl 2-ethylbutanoate
CID 78841882
pyridin-3-ylmethyl (2S)-2-amino-2-hydroxy-3-methylbutanoate
CID 140969676
pyridin-3-ylmethyl (2S)-2,3-diamino-2-methyl-3-oxopropanoate
CID 69135337
S-(pyridin-3-ylmethyl) N-(4-methylsulfanylphenyl)carbamothioate
CID 88794818
N-[4-[(S)-methylsulfinyl]phenyl]-4-pyridin-3-ylsulfonylpiperazine-1-carboxamide
CID 95786560
[4-(pyridin-3-ylmethoxy)phenyl]methyl 2-(4-acetamidophenyl)sulfanylpropanoate
CID 166205317
methyl 2-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]acetate
CID 940583
(4-chlorophenyl)methyl N-[4-(pyridin-3-ylmethyl)phenyl]carbamate
CID 171824215
methyl-methylidene-(pyridin-3-ylmethoxy)-λ4-sulfane
CID 123636618

Frequently Asked Questions

What is the IUPAC name of O-(pyridin-3-ylmethyl) N-(4-methylsulfinylphenyl)carbamothioate?
The IUPAC name of O-(pyridin-3-ylmethyl) N-(4-methylsulfinylphenyl)carbamothioate (CID 54039406) is O-(pyridin-3-ylmethyl) N-(4-methylsulfinylphenyl)carbamothioate.
What is the SMILES notation for O-(pyridin-3-ylmethyl) N-(4-methylsulfinylphenyl)carbamothioate?
The canonical SMILES for O-(pyridin-3-ylmethyl) N-(4-methylsulfinylphenyl)carbamothioate is CS(=O)c1ccc(NC(=S)OCc2cccnc2)cc1.
What is the InChIKey of O-(pyridin-3-ylmethyl) N-(4-methylsulfinylphenyl)carbamothioate?
The InChIKey is LLGYEKJWXZNAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S2/c1-20(17)13-6-4-12(5-7-13)16-14(19)18-10-11-3-2-8-15-9-11/h2-9H,10H2,1H3,(H,16,19).
What are the key properties of O-(pyridin-3-ylmethyl) N-(4-methylsulfinylphenyl)carbamothioate?
O-(pyridin-3-ylmethyl) N-(4-methylsulfinylphenyl)carbamothioate has a molecular weight of 306.41 g/mol, XLogP of 2.73, 4 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-methylsulfinylphenyl)carbamothioate is sourced from PubChem (CID 54039406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).