1H-pyrrolo[3,2-b]pyridin-5-ylthiourea

C8H8N4S — CID 169004095

IUPAC1H-pyrrolo[3,2-b]pyridin-5-ylthiourea
SMILESNC(=S)Nc1ccc2[nH]ccc2n1
InChIInChI=1S/C8H8N4S/c9-8(13)12-7-2-1-5-6(11-7)3-4-10-5/h1-4,10H,(H3,9,11,12,13)
InChIKeyFIRKENZBWSIYHG-UHFFFAOYSA-N
MW192.25 g/mol
LogP1.22
Rot. Bonds1

About 1H-pyrrolo[3,2-b]pyridin-5-ylthiourea

1H-pyrrolo[3,2-b]pyridin-5-ylthiourea (PubChem CID 169004095) has the molecular formula C8H8N4S and a molecular weight of 192.25 g/mol. Its IUPAC name is 1H-pyrrolo[3,2-b]pyridin-5-ylthiourea.

Molecular Properties

Compound Name1H-pyrrolo[3,2-b]pyridin-5-ylthiourea
PubChem CID169004095
Molecular FormulaC8H8N4S
Molecular Weight192.25 g/mol
Exact Mass192.05
IUPAC Name1H-pyrrolo[3,2-b]pyridin-5-ylthiourea
SMILESNC(=S)Nc1ccc2[nH]ccc2n1
InChIInChI=1S/C8H8N4S/c9-8(13)12-7-2-1-5-6(11-7)3-4-10-5/h1-4,10H,(H3,9,11,12,13)
InChIKeyFIRKENZBWSIYHG-UHFFFAOYSA-N
XLogP1.22
TPSA66.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.25
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1H-pyrrolo[3,2-b]pyridin-5-ylthiourea?
The IUPAC name of 1H-pyrrolo[3,2-b]pyridin-5-ylthiourea (CID 169004095) is 1H-pyrrolo[3,2-b]pyridin-5-ylthiourea.
What is the SMILES notation for 1H-pyrrolo[3,2-b]pyridin-5-ylthiourea?
The canonical SMILES for 1H-pyrrolo[3,2-b]pyridin-5-ylthiourea is NC(=S)Nc1ccc2[nH]ccc2n1.
What is the InChIKey of 1H-pyrrolo[3,2-b]pyridin-5-ylthiourea?
The InChIKey is FIRKENZBWSIYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4S/c9-8(13)12-7-2-1-5-6(11-7)3-4-10-5/h1-4,10H,(H3,9,11,12,13).
What are the key properties of 1H-pyrrolo[3,2-b]pyridin-5-ylthiourea?
1H-pyrrolo[3,2-b]pyridin-5-ylthiourea has a molecular weight of 192.25 g/mol, XLogP of 1.22, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrolo[3,2-b]pyridin-5-ylthiourea is sourced from PubChem (CID 169004095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).