[3-(4-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate

C17H15BrN4OS2 — CID 155564558

IUPAC[3-(4-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate
SMILESO=C(CCSC(=S)NCc1cccnc1)c1c[nH]c2nccc(Br)c12
InChIInChI=1S/C17H15BrN4OS2/c18-13-3-6-20-16-15(13)12(10-21-16)14(23)4-7-25-17(24)22-9-11-2-1-5-19-8-11/h1-3,5-6,8,10H,4,7,9H2,(H,20,21)(H,22,24)
InChIKeyJMNAFTAFDWLERV-UHFFFAOYSA-N
MW435.37 g/mol
LogP4.10
Rot. Bonds6

About [3-(4-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate

[3-(4-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate (PubChem CID 155564558) has the molecular formula C17H15BrN4OS2 and a molecular weight of 435.37 g/mol. Its IUPAC name is [3-(4-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate.

Molecular Properties

Compound Name[3-(4-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate
PubChem CID155564558
Molecular FormulaC17H15BrN4OS2
Molecular Weight435.37 g/mol
Exact Mass433.99
IUPAC Name[3-(4-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate
SMILESO=C(CCSC(=S)NCc1cccnc1)c1c[nH]c2nccc(Br)c12
InChIInChI=1S/C17H15BrN4OS2/c18-13-3-6-20-16-15(13)12(10-21-16)14(23)4-7-25-17(24)22-9-11-2-1-5-19-8-11/h1-3,5-6,8,10H,4,7,9H2,(H,20,21)(H,22,24)
InChIKeyJMNAFTAFDWLERV-UHFFFAOYSA-N
XLogP4.10
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.37
LogP ≤ 54.10
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'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate?
The IUPAC name of [3-(4-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate (CID 155564558) is [3-(4-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate.
What is the SMILES notation for [3-(4-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate?
The canonical SMILES for [3-(4-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate is O=C(CCSC(=S)NCc1cccnc1)c1c[nH]c2nccc(Br)c12.
What is the InChIKey of [3-(4-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate?
The InChIKey is JMNAFTAFDWLERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4OS2/c18-13-3-6-20-16-15(13)12(10-21-16)14(23)4-7-25-17(24)22-9-11-2-1-5-19-8-11/h1-3,5-6,8,10H,4,7,9H2,(H,20,21)(H,22,24).
What are the key properties of [3-(4-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate?
[3-(4-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate has a molecular weight of 435.37 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate is sourced from PubChem (CID 155564558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).