N-(4-methoxyphenyl)benzotriazole-1-carbothioamide

C14H12N4OS — CID 122379587

IUPACN-(4-methoxyphenyl)benzotriazole-1-carbothioamide
SMILESCOc1ccc(NC(=S)n2nnc3ccccc32)cc1
InChIInChI=1S/C14H12N4OS/c1-19-11-8-6-10(7-9-11)15-14(20)18-13-5-3-2-4-12(13)16-17-18/h2-9H,1H3,(H,15,20)
InChIKeyZOAJDWJVGXJSRX-UHFFFAOYSA-N
MW284.34 g/mol
LogP2.68
Rot. Bonds2

About N-(4-methoxyphenyl)benzotriazole-1-carbothioamide

N-(4-methoxyphenyl)benzotriazole-1-carbothioamide (PubChem CID 122379587) has the molecular formula C14H12N4OS and a molecular weight of 284.34 g/mol. Its IUPAC name is N-(4-methoxyphenyl)benzotriazole-1-carbothioamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)benzotriazole-1-carbothioamide
PubChem CID122379587
Molecular FormulaC14H12N4OS
Molecular Weight284.34 g/mol
Exact Mass284.07
IUPAC NameN-(4-methoxyphenyl)benzotriazole-1-carbothioamide
SMILESCOc1ccc(NC(=S)n2nnc3ccccc32)cc1
InChIInChI=1S/C14H12N4OS/c1-19-11-8-6-10(7-9-11)15-14(20)18-13-5-3-2-4-12(13)16-17-18/h2-9H,1H3,(H,15,20)
InChIKeyZOAJDWJVGXJSRX-UHFFFAOYSA-N
XLogP2.68
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-methoxyphenyl)benzotriazole-1-carbothioamide?
The IUPAC name of N-(4-methoxyphenyl)benzotriazole-1-carbothioamide (CID 122379587) is N-(4-methoxyphenyl)benzotriazole-1-carbothioamide.
What is the SMILES notation for N-(4-methoxyphenyl)benzotriazole-1-carbothioamide?
The canonical SMILES for N-(4-methoxyphenyl)benzotriazole-1-carbothioamide is COc1ccc(NC(=S)n2nnc3ccccc32)cc1.
What is the InChIKey of N-(4-methoxyphenyl)benzotriazole-1-carbothioamide?
The InChIKey is ZOAJDWJVGXJSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4OS/c1-19-11-8-6-10(7-9-11)15-14(20)18-13-5-3-2-4-12(13)16-17-18/h2-9H,1H3,(H,15,20).
What are the key properties of N-(4-methoxyphenyl)benzotriazole-1-carbothioamide?
N-(4-methoxyphenyl)benzotriazole-1-carbothioamide has a molecular weight of 284.34 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)benzotriazole-1-carbothioamide is sourced from PubChem (CID 122379587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).