3-(pyridin-3-ylmethylcarbamothioylsulfanyl)propane-1-sulfonic acid

C10H14N2O3S3 — CID 127025659

IUPAC3-(pyridin-3-ylmethylcarbamothioylsulfanyl)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCSC(=S)NCc1cccnc1
InChIInChI=1S/C10H14N2O3S3/c13-18(14,15)6-2-5-17-10(16)12-8-9-3-1-4-11-7-9/h1,3-4,7H,2,5-6,8H2,(H,12,16)(H,13,14,15)
InChIKeyGEPWNQUEBBIWKZ-UHFFFAOYSA-N
MW306.43 g/mol
LogP1.47
Rot. Bonds6

About 3-(pyridin-3-ylmethylcarbamothioylsulfanyl)propane-1-sulfonic acid

3-(pyridin-3-ylmethylcarbamothioylsulfanyl)propane-1-sulfonic acid (PubChem CID 127025659) has the molecular formula C10H14N2O3S3 and a molecular weight of 306.43 g/mol. Its IUPAC name is 3-(pyridin-3-ylmethylcarbamothioylsulfanyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(pyridin-3-ylmethylcarbamothioylsulfanyl)propane-1-sulfonic acid
PubChem CID127025659
Molecular FormulaC10H14N2O3S3
Molecular Weight306.43 g/mol
Exact Mass306.02
IUPAC Name3-(pyridin-3-ylmethylcarbamothioylsulfanyl)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCSC(=S)NCc1cccnc1
InChIInChI=1S/C10H14N2O3S3/c13-18(14,15)6-2-5-17-10(16)12-8-9-3-1-4-11-7-9/h1,3-4,7H,2,5-6,8H2,(H,12,16)(H,13,14,15)
InChIKeyGEPWNQUEBBIWKZ-UHFFFAOYSA-N
XLogP1.47
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbam_A(1)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-Pyridineethanesulfonic acid
CID 96722
Aprikalim
CID 9571083
2-Cyanoethyl(pyridin-3-ylmethyl)dithiocarbamate
CID 54575751
1-phenyl-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 743635
(1S,2R)-N-Methyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide
CID 9690110
Pyridin-3-ylmethanesulfonamide
CID 33695611
3-[(1-Ethylsulfonyl-4,5-dihydroimidazol-2-yl)sulfanylmethyl]pyridine
CID 2148798
Rel-(1R,2S)-N-methyl-2-(pyridin-3-yl)tetrahydro-2H-thiopyran-2-carbothioamide 1-oxide
CID 44288170
(2R)-1-oxo-N-propyl-2-pyridin-3-ylthiane-2-carbothioamide
CID 45266380
(2R)-N-ethyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide
CID 45266381
3-(1-Oxido-1,3-dithian-2-yl)pyridine
CID 657899
3-oxobutyl N-(pyridin-3-ylmethyl)carbamodithioate
CID 127025941

Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-3-ylmethylcarbamothioylsulfanyl)propane-1-sulfonic acid?
The IUPAC name of 3-(pyridin-3-ylmethylcarbamothioylsulfanyl)propane-1-sulfonic acid (CID 127025659) is 3-(pyridin-3-ylmethylcarbamothioylsulfanyl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(pyridin-3-ylmethylcarbamothioylsulfanyl)propane-1-sulfonic acid?
The canonical SMILES for 3-(pyridin-3-ylmethylcarbamothioylsulfanyl)propane-1-sulfonic acid is O=S(=O)(O)CCCSC(=S)NCc1cccnc1.
What is the InChIKey of 3-(pyridin-3-ylmethylcarbamothioylsulfanyl)propane-1-sulfonic acid?
The InChIKey is GEPWNQUEBBIWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S3/c13-18(14,15)6-2-5-17-10(16)12-8-9-3-1-4-11-7-9/h1,3-4,7H,2,5-6,8H2,(H,12,16)(H,13,14,15).
What are the key properties of 3-(pyridin-3-ylmethylcarbamothioylsulfanyl)propane-1-sulfonic acid?
3-(pyridin-3-ylmethylcarbamothioylsulfanyl)propane-1-sulfonic acid has a molecular weight of 306.43 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-3-ylmethylcarbamothioylsulfanyl)propane-1-sulfonic acid is sourced from PubChem (CID 127025659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).