2-(benzotriazol-1-yl)-6-chlorobenzenecarbothioamide

C13H9ClN4S — CID 62497553

IUPAC2-(benzotriazol-1-yl)-6-chlorobenzenecarbothioamide
SMILESNC(=S)c1c(Cl)cccc1-n1nnc2ccccc21
InChIInChI=1S/C13H9ClN4S/c14-8-4-3-7-11(12(8)13(15)19)18-10-6-2-1-5-9(10)16-17-18/h1-7H,(H2,15,19)
InChIKeyBTIHQFFWFZFINV-UHFFFAOYSA-N
MW288.76 g/mol
LogP2.71
Rot. Bonds2

About 2-(benzotriazol-1-yl)-6-chlorobenzenecarbothioamide

2-(benzotriazol-1-yl)-6-chlorobenzenecarbothioamide (PubChem CID 62497553) has the molecular formula C13H9ClN4S and a molecular weight of 288.76 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-6-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-6-chlorobenzenecarbothioamide
PubChem CID62497553
Molecular FormulaC13H9ClN4S
Molecular Weight288.76 g/mol
Exact Mass288.02
IUPAC Name2-(benzotriazol-1-yl)-6-chlorobenzenecarbothioamide
SMILESNC(=S)c1c(Cl)cccc1-n1nnc2ccccc21
InChIInChI=1S/C13H9ClN4S/c14-8-4-3-7-11(12(8)13(15)19)18-10-6-2-1-5-9(10)16-17-18/h1-7H,(H2,15,19)
InChIKeyBTIHQFFWFZFINV-UHFFFAOYSA-N
XLogP2.71
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.76
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(benzotriazol-1-yl)-6-chlorobenzenecarbothioamide?
The IUPAC name of 2-(benzotriazol-1-yl)-6-chlorobenzenecarbothioamide (CID 62497553) is 2-(benzotriazol-1-yl)-6-chlorobenzenecarbothioamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-6-chlorobenzenecarbothioamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-6-chlorobenzenecarbothioamide is NC(=S)c1c(Cl)cccc1-n1nnc2ccccc21.
What is the InChIKey of 2-(benzotriazol-1-yl)-6-chlorobenzenecarbothioamide?
The InChIKey is BTIHQFFWFZFINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4S/c14-8-4-3-7-11(12(8)13(15)19)18-10-6-2-1-5-9(10)16-17-18/h1-7H,(H2,15,19).
What are the key properties of 2-(benzotriazol-1-yl)-6-chlorobenzenecarbothioamide?
2-(benzotriazol-1-yl)-6-chlorobenzenecarbothioamide has a molecular weight of 288.76 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-6-chlorobenzenecarbothioamide is sourced from PubChem (CID 62497553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).