1H-pyrrolo[2,3-c]pyridine-2-carbothioamide

C8H7N3S — CID 91621771

IUPAC1H-pyrrolo[2,3-c]pyridine-2-carbothioamide
SMILESNC(=S)c1cc2ccncc2[nH]1
InChIInChI=1S/C8H7N3S/c9-8(12)6-3-5-1-2-10-4-7(5)11-6/h1-4,11H,(H2,9,12)
InChIKeyATSQOGLQXMEOJU-UHFFFAOYSA-N
MW177.23 g/mol
LogP1.20
Rot. Bonds1

About 1H-pyrrolo[2,3-c]pyridine-2-carbothioamide

1H-pyrrolo[2,3-c]pyridine-2-carbothioamide (PubChem CID 91621771) has the molecular formula C8H7N3S and a molecular weight of 177.23 g/mol. Its IUPAC name is 1H-pyrrolo[2,3-c]pyridine-2-carbothioamide.

Molecular Properties

Compound Name1H-pyrrolo[2,3-c]pyridine-2-carbothioamide
PubChem CID91621771
Molecular FormulaC8H7N3S
Molecular Weight177.23 g/mol
Exact Mass177.04
IUPAC Name1H-pyrrolo[2,3-c]pyridine-2-carbothioamide
SMILESNC(=S)c1cc2ccncc2[nH]1
InChIInChI=1S/C8H7N3S/c9-8(12)6-3-5-1-2-10-4-7(5)11-6/h1-4,11H,(H2,9,12)
InChIKeyATSQOGLQXMEOJU-UHFFFAOYSA-N
XLogP1.20
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.23
LogP ≤ 51.20
H-Bond Donors ≤ 52
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[2,3-c]pyridine-2-carbothioamide?
The IUPAC name of 1H-pyrrolo[2,3-c]pyridine-2-carbothioamide (CID 91621771) is 1H-pyrrolo[2,3-c]pyridine-2-carbothioamide.
What is the SMILES notation for 1H-pyrrolo[2,3-c]pyridine-2-carbothioamide?
The canonical SMILES for 1H-pyrrolo[2,3-c]pyridine-2-carbothioamide is NC(=S)c1cc2ccncc2[nH]1.
What is the InChIKey of 1H-pyrrolo[2,3-c]pyridine-2-carbothioamide?
The InChIKey is ATSQOGLQXMEOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3S/c9-8(12)6-3-5-1-2-10-4-7(5)11-6/h1-4,11H,(H2,9,12).
What are the key properties of 1H-pyrrolo[2,3-c]pyridine-2-carbothioamide?
1H-pyrrolo[2,3-c]pyridine-2-carbothioamide has a molecular weight of 177.23 g/mol, XLogP of 1.20, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrolo[2,3-c]pyridine-2-carbothioamide is sourced from PubChem (CID 91621771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).