N-(indazol-1-ylmethyl)methanethioamide

C9H9N3S — CID 87925226

IUPACN-(indazol-1-ylmethyl)methanethioamide
SMILESS=CNCn1ncc2ccccc21
InChIInChI=1S/C9H9N3S/c13-7-10-6-12-9-4-2-1-3-8(9)5-11-12/h1-5,7H,6H2,(H,10,13)
InChIKeyOCRVGLDXBKLYKF-UHFFFAOYSA-N
MW191.26 g/mol
LogP1.54
Rot. Bonds3

About N-(indazol-1-ylmethyl)methanethioamide

N-(indazol-1-ylmethyl)methanethioamide (PubChem CID 87925226) has the molecular formula C9H9N3S and a molecular weight of 191.26 g/mol. Its IUPAC name is N-(indazol-1-ylmethyl)methanethioamide.

Molecular Properties

Compound NameN-(indazol-1-ylmethyl)methanethioamide
PubChem CID87925226
Molecular FormulaC9H9N3S
Molecular Weight191.26 g/mol
Exact Mass191.05
IUPAC NameN-(indazol-1-ylmethyl)methanethioamide
SMILESS=CNCn1ncc2ccccc21
InChIInChI=1S/C9H9N3S/c13-7-10-6-12-9-4-2-1-3-8(9)5-11-12/h1-5,7H,6H2,(H,10,13)
InChIKeyOCRVGLDXBKLYKF-UHFFFAOYSA-N
XLogP1.54
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.26
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-ylmethyl)methanethioamide?
The IUPAC name of N-(indazol-1-ylmethyl)methanethioamide (CID 87925226) is N-(indazol-1-ylmethyl)methanethioamide.
What is the SMILES notation for N-(indazol-1-ylmethyl)methanethioamide?
The canonical SMILES for N-(indazol-1-ylmethyl)methanethioamide is S=CNCn1ncc2ccccc21.
What is the InChIKey of N-(indazol-1-ylmethyl)methanethioamide?
The InChIKey is OCRVGLDXBKLYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3S/c13-7-10-6-12-9-4-2-1-3-8(9)5-11-12/h1-5,7H,6H2,(H,10,13).
What are the key properties of N-(indazol-1-ylmethyl)methanethioamide?
N-(indazol-1-ylmethyl)methanethioamide has a molecular weight of 191.26 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(indazol-1-ylmethyl)methanethioamide is sourced from PubChem (CID 87925226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).