3-(pyridin-3-ylmethylcarbamothioylsulfanyl)propanoic acid

C10H12N2O2S2 — CID 127028784

IUPAC3-(pyridin-3-ylmethylcarbamothioylsulfanyl)propanoic acid
SMILESO=C(O)CCSC(=S)NCc1cccnc1
InChIInChI=1S/C10H12N2O2S2/c13-9(14)3-5-16-10(15)12-7-8-2-1-4-11-6-8/h1-2,4,6H,3,5,7H2,(H,12,15)(H,13,14)
InChIKeyVTGRMMYIEWQVTQ-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.66
Rot. Bonds5

About 3-(pyridin-3-ylmethylcarbamothioylsulfanyl)propanoic acid

3-(pyridin-3-ylmethylcarbamothioylsulfanyl)propanoic acid (PubChem CID 127028784) has the molecular formula C10H12N2O2S2 and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-(pyridin-3-ylmethylcarbamothioylsulfanyl)propanoic acid.

Molecular Properties

Compound Name3-(pyridin-3-ylmethylcarbamothioylsulfanyl)propanoic acid
PubChem CID127028784
Molecular FormulaC10H12N2O2S2
Molecular Weight256.35 g/mol
Exact Mass256.03
IUPAC Name3-(pyridin-3-ylmethylcarbamothioylsulfanyl)propanoic acid
SMILESO=C(O)CCSC(=S)NCc1cccnc1
InChIInChI=1S/C10H12N2O2S2/c13-9(14)3-5-16-10(15)12-7-8-2-1-4-11-6-8/h1-2,4,6H,3,5,7H2,(H,12,15)(H,13,14)
InChIKeyVTGRMMYIEWQVTQ-UHFFFAOYSA-N
XLogP1.66
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-3-ylmethylcarbamothioylsulfanyl)propanoic acid?
The IUPAC name of 3-(pyridin-3-ylmethylcarbamothioylsulfanyl)propanoic acid (CID 127028784) is 3-(pyridin-3-ylmethylcarbamothioylsulfanyl)propanoic acid.
What is the SMILES notation for 3-(pyridin-3-ylmethylcarbamothioylsulfanyl)propanoic acid?
The canonical SMILES for 3-(pyridin-3-ylmethylcarbamothioylsulfanyl)propanoic acid is O=C(O)CCSC(=S)NCc1cccnc1.
What is the InChIKey of 3-(pyridin-3-ylmethylcarbamothioylsulfanyl)propanoic acid?
The InChIKey is VTGRMMYIEWQVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S2/c13-9(14)3-5-16-10(15)12-7-8-2-1-4-11-6-8/h1-2,4,6H,3,5,7H2,(H,12,15)(H,13,14).
What are the key properties of 3-(pyridin-3-ylmethylcarbamothioylsulfanyl)propanoic acid?
3-(pyridin-3-ylmethylcarbamothioylsulfanyl)propanoic acid has a molecular weight of 256.35 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-3-ylmethylcarbamothioylsulfanyl)propanoic acid is sourced from PubChem (CID 127028784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).