[3-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propyl] N-(pyridin-3-ylmethyl)carbamodithioate

C17H16N4OS2 — CID 122379746

IUPAC[3-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propyl] N-(pyridin-3-ylmethyl)carbamodithioate
SMILESO=C(CCSC(=S)NCc1cccnc1)c1c[nH]c2ncccc12
InChIInChI=1S/C17H16N4OS2/c22-15(14-11-20-16-13(14)4-2-7-19-16)5-8-24-17(23)21-10-12-3-1-6-18-9-12/h1-4,6-7,9,11H,5,8,10H2,(H,19,20)(H,21,23)
InChIKeyDQUKSHZPHJYWNM-UHFFFAOYSA-N
MW356.48 g/mol
LogP3.34
Rot. Bonds6

About [3-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propyl] N-(pyridin-3-ylmethyl)carbamodithioate

[3-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propyl] N-(pyridin-3-ylmethyl)carbamodithioate (PubChem CID 122379746) has the molecular formula C17H16N4OS2 and a molecular weight of 356.48 g/mol. Its IUPAC name is [3-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propyl] N-(pyridin-3-ylmethyl)carbamodithioate.

Molecular Properties

Compound Name[3-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propyl] N-(pyridin-3-ylmethyl)carbamodithioate
PubChem CID122379746
Molecular FormulaC17H16N4OS2
Molecular Weight356.48 g/mol
Exact Mass356.08
IUPAC Name[3-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propyl] N-(pyridin-3-ylmethyl)carbamodithioate
SMILESO=C(CCSC(=S)NCc1cccnc1)c1c[nH]c2ncccc12
InChIInChI=1S/C17H16N4OS2/c22-15(14-11-20-16-13(14)4-2-7-19-16)5-8-24-17(23)21-10-12-3-1-6-18-9-12/h1-4,6-7,9,11H,5,8,10H2,(H,19,20)(H,21,23)
InChIKeyDQUKSHZPHJYWNM-UHFFFAOYSA-N
XLogP3.34
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.48
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propyl] 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

Frequently Asked Questions

What is the IUPAC name of [3-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propyl] N-(pyridin-3-ylmethyl)carbamodithioate?
The IUPAC name of [3-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propyl] N-(pyridin-3-ylmethyl)carbamodithioate (CID 122379746) is [3-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propyl] N-(pyridin-3-ylmethyl)carbamodithioate.
What is the SMILES notation for [3-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propyl] N-(pyridin-3-ylmethyl)carbamodithioate?
The canonical SMILES for [3-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propyl] N-(pyridin-3-ylmethyl)carbamodithioate is O=C(CCSC(=S)NCc1cccnc1)c1c[nH]c2ncccc12.
What is the InChIKey of [3-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propyl] N-(pyridin-3-ylmethyl)carbamodithioate?
The InChIKey is DQUKSHZPHJYWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS2/c22-15(14-11-20-16-13(14)4-2-7-19-16)5-8-24-17(23)21-10-12-3-1-6-18-9-12/h1-4,6-7,9,11H,5,8,10H2,(H,19,20)(H,21,23).
What are the key properties of [3-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propyl] N-(pyridin-3-ylmethyl)carbamodithioate?
[3-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propyl] N-(pyridin-3-ylmethyl)carbamodithioate has a molecular weight of 356.48 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propyl] N-(pyridin-3-ylmethyl)carbamodithioate is sourced from PubChem (CID 122379746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).