3-(4-methylphenyl)indazole-1-carbothioamide

C15H13N3S — CID 174958305

IUPAC3-(4-methylphenyl)indazole-1-carbothioamide
SMILESCc1ccc(-c2nn(C(N)=S)c3ccccc23)cc1
InChIInChI=1S/C15H13N3S/c1-10-6-8-11(9-7-10)14-12-4-2-3-5-13(12)18(17-14)15(16)19/h2-9H,1H3,(H2,16,19)
InChIKeyBZBCXOCHQCYNJH-UHFFFAOYSA-N
MW267.36 g/mol
LogP3.10
Rot. Bonds1

About 3-(4-methylphenyl)indazole-1-carbothioamide

3-(4-methylphenyl)indazole-1-carbothioamide (PubChem CID 174958305) has the molecular formula C15H13N3S and a molecular weight of 267.36 g/mol. Its IUPAC name is 3-(4-methylphenyl)indazole-1-carbothioamide.

Molecular Properties

Compound Name3-(4-methylphenyl)indazole-1-carbothioamide
PubChem CID174958305
Molecular FormulaC15H13N3S
Molecular Weight267.36 g/mol
Exact Mass267.08
IUPAC Name3-(4-methylphenyl)indazole-1-carbothioamide
SMILESCc1ccc(-c2nn(C(N)=S)c3ccccc23)cc1
InChIInChI=1S/C15H13N3S/c1-10-6-8-11(9-7-10)14-12-4-2-3-5-13(12)18(17-14)15(16)19/h2-9H,1H3,(H2,16,19)
InChIKeyBZBCXOCHQCYNJH-UHFFFAOYSA-N
XLogP3.10
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 53.10
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 3-(4-methylphenyl)indazole-1-carbothioamide?
The IUPAC name of 3-(4-methylphenyl)indazole-1-carbothioamide (CID 174958305) is 3-(4-methylphenyl)indazole-1-carbothioamide.
What is the SMILES notation for 3-(4-methylphenyl)indazole-1-carbothioamide?
The canonical SMILES for 3-(4-methylphenyl)indazole-1-carbothioamide is Cc1ccc(-c2nn(C(N)=S)c3ccccc23)cc1.
What is the InChIKey of 3-(4-methylphenyl)indazole-1-carbothioamide?
The InChIKey is BZBCXOCHQCYNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3S/c1-10-6-8-11(9-7-10)14-12-4-2-3-5-13(12)18(17-14)15(16)19/h2-9H,1H3,(H2,16,19).
What are the key properties of 3-(4-methylphenyl)indazole-1-carbothioamide?
3-(4-methylphenyl)indazole-1-carbothioamide has a molecular weight of 267.36 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)indazole-1-carbothioamide is sourced from PubChem (CID 174958305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).