3-hydroxypropyl N-(pyridin-3-ylmethyl)carbamodithioate

C10H14N2OS2 — CID 127028783

IUPAC3-hydroxypropyl N-(pyridin-3-ylmethyl)carbamodithioate
SMILESOCCCSC(=S)NCc1cccnc1
InChIInChI=1S/C10H14N2OS2/c13-5-2-6-15-10(14)12-8-9-3-1-4-11-7-9/h1,3-4,7,13H,2,5-6,8H2,(H,12,14)
InChIKeyOMAPJUBNCJSSCF-UHFFFAOYSA-N
MW242.37 g/mol
LogP1.57
Rot. Bonds5

About 3-hydroxypropyl N-(pyridin-3-ylmethyl)carbamodithioate

3-hydroxypropyl N-(pyridin-3-ylmethyl)carbamodithioate (PubChem CID 127028783) has the molecular formula C10H14N2OS2 and a molecular weight of 242.37 g/mol. Its IUPAC name is 3-hydroxypropyl N-(pyridin-3-ylmethyl)carbamodithioate.

Molecular Properties

Compound Name3-hydroxypropyl N-(pyridin-3-ylmethyl)carbamodithioate
PubChem CID127028783
Molecular FormulaC10H14N2OS2
Molecular Weight242.37 g/mol
Exact Mass242.05
IUPAC Name3-hydroxypropyl N-(pyridin-3-ylmethyl)carbamodithioate
SMILESOCCCSC(=S)NCc1cccnc1
InChIInChI=1S/C10H14N2OS2/c13-5-2-6-15-10(14)12-8-9-3-1-4-11-7-9/h1,3-4,7,13H,2,5-6,8H2,(H,12,14)
InChIKeyOMAPJUBNCJSSCF-UHFFFAOYSA-N
XLogP1.57
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-hydroxypropyl N-(pyridin-3-ylmethyl)carbamodithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(((Pyridin-4-yl)methyl)amino)propan-1-ol
CID 248486
2-Cyanoethyl(pyridin-3-ylmethyl)dithiocarbamate
CID 54575751
3-((3-Pyridylmethyl)amino)propanol
CID 81390
2-[(Pyridin-3-ylmethyl)-amino]-ethanol
CID 3127274
Ristianol
CID 54050
1,1-Dioxo-4-(pyridin-3-ylmethylamino)thiolan-3-ol
CID 651227
(Z)-5-(pyridin-3-ylmethylene)-4-thioxothiazolidin-2-one
CID 17390511
Butyl 3-(pyridin-3-ylmethylcarbamothioylsulfanyl)propanoate
CID 54576022
3-oxobutyl N-(pyridin-3-ylmethyl)carbamodithioate
CID 127025941
Pyridine, 3-(2-thiazolidinyl)-
CID 120769
methyl N-(3-pyridinylmethyl)carbamodithioate
CID 676527
3-(Pyridin-3-ylmethylcarbamothioylsulfanyl)propane-1-sulfonic acid
CID 127025659

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl N-(pyridin-3-ylmethyl)carbamodithioate?
The IUPAC name of 3-hydroxypropyl N-(pyridin-3-ylmethyl)carbamodithioate (CID 127028783) is 3-hydroxypropyl N-(pyridin-3-ylmethyl)carbamodithioate.
What is the SMILES notation for 3-hydroxypropyl N-(pyridin-3-ylmethyl)carbamodithioate?
The canonical SMILES for 3-hydroxypropyl N-(pyridin-3-ylmethyl)carbamodithioate is OCCCSC(=S)NCc1cccnc1.
What is the InChIKey of 3-hydroxypropyl N-(pyridin-3-ylmethyl)carbamodithioate?
The InChIKey is OMAPJUBNCJSSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2OS2/c13-5-2-6-15-10(14)12-8-9-3-1-4-11-7-9/h1,3-4,7,13H,2,5-6,8H2,(H,12,14).
What are the key properties of 3-hydroxypropyl N-(pyridin-3-ylmethyl)carbamodithioate?
3-hydroxypropyl N-(pyridin-3-ylmethyl)carbamodithioate has a molecular weight of 242.37 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl N-(pyridin-3-ylmethyl)carbamodithioate is sourced from PubChem (CID 127028783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).