N-indazol-1-ylmethanethioamide

C8H7N3S — CID 87445960

IUPACN-indazol-1-ylmethanethioamide
SMILESS=CNn1ncc2ccccc21
InChIInChI=1S/C8H7N3S/c12-6-10-11-8-4-2-1-3-7(8)5-9-11/h1-6H,(H,10,12)
InChIKeyQIVZLENWMUDQED-UHFFFAOYSA-N
MW177.23 g/mol
LogP1.54
Rot. Bonds2

About N-indazol-1-ylmethanethioamide

N-indazol-1-ylmethanethioamide (PubChem CID 87445960) has the molecular formula C8H7N3S and a molecular weight of 177.23 g/mol. Its IUPAC name is N-indazol-1-ylmethanethioamide.

Molecular Properties

Compound NameN-indazol-1-ylmethanethioamide
PubChem CID87445960
Molecular FormulaC8H7N3S
Molecular Weight177.23 g/mol
Exact Mass177.04
IUPAC NameN-indazol-1-ylmethanethioamide
SMILESS=CNn1ncc2ccccc21
InChIInChI=1S/C8H7N3S/c12-6-10-11-8-4-2-1-3-7(8)5-9-11/h1-6H,(H,10,12)
InChIKeyQIVZLENWMUDQED-UHFFFAOYSA-N
XLogP1.54
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.23
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-indazol-1-ylmethanethioamide?
The IUPAC name of N-indazol-1-ylmethanethioamide (CID 87445960) is N-indazol-1-ylmethanethioamide.
What is the SMILES notation for N-indazol-1-ylmethanethioamide?
The canonical SMILES for N-indazol-1-ylmethanethioamide is S=CNn1ncc2ccccc21.
What is the InChIKey of N-indazol-1-ylmethanethioamide?
The InChIKey is QIVZLENWMUDQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3S/c12-6-10-11-8-4-2-1-3-7(8)5-9-11/h1-6H,(H,10,12).
What are the key properties of N-indazol-1-ylmethanethioamide?
N-indazol-1-ylmethanethioamide has a molecular weight of 177.23 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-indazol-1-ylmethanethioamide is sourced from PubChem (CID 87445960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).