1-(2,1-benzothiazol-3-yl)-1,2,4-triazole-3-carbothioamide

C10H7N5S2 — CID 66353848

IUPAC1-(2,1-benzothiazol-3-yl)-1,2,4-triazole-3-carbothioamide
SMILESNC(=S)c1ncn(-c2snc3ccccc23)n1
InChIInChI=1S/C10H7N5S2/c11-8(16)9-12-5-15(13-9)10-6-3-1-2-4-7(6)14-17-10/h1-5H,(H2,11,16)
InChIKeyFKTBGXYFSLMYPI-UHFFFAOYSA-N
MW261.34 g/mol
LogP1.51
Rot. Bonds2

About 1-(2,1-benzothiazol-3-yl)-1,2,4-triazole-3-carbothioamide

1-(2,1-benzothiazol-3-yl)-1,2,4-triazole-3-carbothioamide (PubChem CID 66353848) has the molecular formula C10H7N5S2 and a molecular weight of 261.34 g/mol. Its IUPAC name is 1-(2,1-benzothiazol-3-yl)-1,2,4-triazole-3-carbothioamide.

Molecular Properties

Compound Name1-(2,1-benzothiazol-3-yl)-1,2,4-triazole-3-carbothioamide
PubChem CID66353848
Molecular FormulaC10H7N5S2
Molecular Weight261.34 g/mol
Exact Mass261.01
IUPAC Name1-(2,1-benzothiazol-3-yl)-1,2,4-triazole-3-carbothioamide
SMILESNC(=S)c1ncn(-c2snc3ccccc23)n1
InChIInChI=1S/C10H7N5S2/c11-8(16)9-12-5-15(13-9)10-6-3-1-2-4-7(6)14-17-10/h1-5H,(H2,11,16)
InChIKeyFKTBGXYFSLMYPI-UHFFFAOYSA-N
XLogP1.51
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-(2,1-benzothiazol-3-yl)-1,2,4-triazole-3-carbothioamide?
The IUPAC name of 1-(2,1-benzothiazol-3-yl)-1,2,4-triazole-3-carbothioamide (CID 66353848) is 1-(2,1-benzothiazol-3-yl)-1,2,4-triazole-3-carbothioamide.
What is the SMILES notation for 1-(2,1-benzothiazol-3-yl)-1,2,4-triazole-3-carbothioamide?
The canonical SMILES for 1-(2,1-benzothiazol-3-yl)-1,2,4-triazole-3-carbothioamide is NC(=S)c1ncn(-c2snc3ccccc23)n1.
What is the InChIKey of 1-(2,1-benzothiazol-3-yl)-1,2,4-triazole-3-carbothioamide?
The InChIKey is FKTBGXYFSLMYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N5S2/c11-8(16)9-12-5-15(13-9)10-6-3-1-2-4-7(6)14-17-10/h1-5H,(H2,11,16).
What are the key properties of 1-(2,1-benzothiazol-3-yl)-1,2,4-triazole-3-carbothioamide?
1-(2,1-benzothiazol-3-yl)-1,2,4-triazole-3-carbothioamide has a molecular weight of 261.34 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1-benzothiazol-3-yl)-1,2,4-triazole-3-carbothioamide is sourced from PubChem (CID 66353848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).