N-(1,3-thiazol-2-yl)benzotriazole-1-carbothioamide

C10H7N5S2 — CID 3506464

IUPACN-(1,3-thiazol-2-yl)benzotriazole-1-carbothioamide
SMILESS=C(Nc1nccs1)n1nnc2ccccc21
InChIInChI=1S/C10H7N5S2/c16-10(12-9-11-5-6-17-9)15-8-4-2-1-3-7(8)13-14-15/h1-6H,(H,11,12,16)
InChIKeyHQCYBFVKEAZBJE-UHFFFAOYSA-N
MW261.34 g/mol
LogP2.13
Rot. Bonds1

About N-(1,3-thiazol-2-yl)benzotriazole-1-carbothioamide

N-(1,3-thiazol-2-yl)benzotriazole-1-carbothioamide (PubChem CID 3506464) has the molecular formula C10H7N5S2 and a molecular weight of 261.34 g/mol. Its IUPAC name is N-(1,3-thiazol-2-yl)benzotriazole-1-carbothioamide.

Molecular Properties

Compound NameN-(1,3-thiazol-2-yl)benzotriazole-1-carbothioamide
PubChem CID3506464
Molecular FormulaC10H7N5S2
Molecular Weight261.34 g/mol
Exact Mass261.01
IUPAC NameN-(1,3-thiazol-2-yl)benzotriazole-1-carbothioamide
SMILESS=C(Nc1nccs1)n1nnc2ccccc21
InChIInChI=1S/C10H7N5S2/c16-10(12-9-11-5-6-17-9)15-8-4-2-1-3-7(8)13-14-15/h1-6H,(H,11,12,16)
InChIKeyHQCYBFVKEAZBJE-UHFFFAOYSA-N
XLogP2.13
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-(1,3-thiazol-2-yl)benzotriazole-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,3-thiazol-2-yl)benzotriazole-1-carbothioamide?
The IUPAC name of N-(1,3-thiazol-2-yl)benzotriazole-1-carbothioamide (CID 3506464) is N-(1,3-thiazol-2-yl)benzotriazole-1-carbothioamide.
What is the SMILES notation for N-(1,3-thiazol-2-yl)benzotriazole-1-carbothioamide?
The canonical SMILES for N-(1,3-thiazol-2-yl)benzotriazole-1-carbothioamide is S=C(Nc1nccs1)n1nnc2ccccc21.
What is the InChIKey of N-(1,3-thiazol-2-yl)benzotriazole-1-carbothioamide?
The InChIKey is HQCYBFVKEAZBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N5S2/c16-10(12-9-11-5-6-17-9)15-8-4-2-1-3-7(8)13-14-15/h1-6H,(H,11,12,16).
What are the key properties of N-(1,3-thiazol-2-yl)benzotriazole-1-carbothioamide?
N-(1,3-thiazol-2-yl)benzotriazole-1-carbothioamide has a molecular weight of 261.34 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-thiazol-2-yl)benzotriazole-1-carbothioamide is sourced from PubChem (CID 3506464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).