2-methylindazole-5-carbothioamide

C9H9N3S — CID 83445998

IUPAC2-methylindazole-5-carbothioamide
SMILESCn1cc2cc(C(N)=S)ccc2n1
InChIInChI=1S/C9H9N3S/c1-12-5-7-4-6(9(10)13)2-3-8(7)11-12/h2-5H,1H3,(H2,10,13)
InChIKeyKPDCCBFNVMGPQM-UHFFFAOYSA-N
MW191.26 g/mol
LogP1.21
Rot. Bonds1

About 2-methylindazole-5-carbothioamide

2-methylindazole-5-carbothioamide (PubChem CID 83445998) has the molecular formula C9H9N3S and a molecular weight of 191.26 g/mol. Its IUPAC name is 2-methylindazole-5-carbothioamide.

Molecular Properties

Compound Name2-methylindazole-5-carbothioamide
PubChem CID83445998
Molecular FormulaC9H9N3S
Molecular Weight191.26 g/mol
Exact Mass191.05
IUPAC Name2-methylindazole-5-carbothioamide
SMILESCn1cc2cc(C(N)=S)ccc2n1
InChIInChI=1S/C9H9N3S/c1-12-5-7-4-6(9(10)13)2-3-8(7)11-12/h2-5H,1H3,(H2,10,13)
InChIKeyKPDCCBFNVMGPQM-UHFFFAOYSA-N
XLogP1.21
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.26
LogP ≤ 51.21
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 2-methylindazole-5-carbothioamide?
The IUPAC name of 2-methylindazole-5-carbothioamide (CID 83445998) is 2-methylindazole-5-carbothioamide.
What is the SMILES notation for 2-methylindazole-5-carbothioamide?
The canonical SMILES for 2-methylindazole-5-carbothioamide is Cn1cc2cc(C(N)=S)ccc2n1.
What is the InChIKey of 2-methylindazole-5-carbothioamide?
The InChIKey is KPDCCBFNVMGPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3S/c1-12-5-7-4-6(9(10)13)2-3-8(7)11-12/h2-5H,1H3,(H2,10,13).
What are the key properties of 2-methylindazole-5-carbothioamide?
2-methylindazole-5-carbothioamide has a molecular weight of 191.26 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylindazole-5-carbothioamide is sourced from PubChem (CID 83445998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).