2-(benzotriazol-1-yl)-5-bromobenzenecarbothioamide

C13H9BrN4S — CID 114892143

IUPAC2-(benzotriazol-1-yl)-5-bromobenzenecarbothioamide
SMILESNC(=S)c1cc(Br)ccc1-n1nnc2ccccc21
InChIInChI=1S/C13H9BrN4S/c14-8-5-6-11(9(7-8)13(15)19)18-12-4-2-1-3-10(12)16-17-18/h1-7H,(H2,15,19)
InChIKeyXPPCXKGERAVGNQ-UHFFFAOYSA-N
MW333.21 g/mol
LogP2.82
Rot. Bonds2

About 2-(benzotriazol-1-yl)-5-bromobenzenecarbothioamide

2-(benzotriazol-1-yl)-5-bromobenzenecarbothioamide (PubChem CID 114892143) has the molecular formula C13H9BrN4S and a molecular weight of 333.21 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-5-bromobenzenecarbothioamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-5-bromobenzenecarbothioamide
PubChem CID114892143
Molecular FormulaC13H9BrN4S
Molecular Weight333.21 g/mol
Exact Mass331.97
IUPAC Name2-(benzotriazol-1-yl)-5-bromobenzenecarbothioamide
SMILESNC(=S)c1cc(Br)ccc1-n1nnc2ccccc21
InChIInChI=1S/C13H9BrN4S/c14-8-5-6-11(9(7-8)13(15)19)18-12-4-2-1-3-10(12)16-17-18/h1-7H,(H2,15,19)
InChIKeyXPPCXKGERAVGNQ-UHFFFAOYSA-N
XLogP2.82
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[5-bromo-2-(bromomethyl)phenyl]benzotriazole
CID 107085795
1-[2-(benzotriazol-1-yl)-5-bromophenyl]-N-ethylethanamine
CID 82953722
5-bromo-2-(3,5-dimethylpyrazol-1-yl)benzenecarbothioamide
CID 114892139
4-(benzotriazol-1-yl)benzene-1,3-diol
CID 19816499
2-(benzotriazol-1-yl)-6-chlorobenzenecarbothioamide
CID 62497553
2-(benzimidazol-1-yl)-5-bromobenzamide
CID 114896304
1-[2-(bromomethyl)-4-methylphenyl]benzotriazole
CID 114054750
5-bromo-2-imidazol-1-ylbenzenecarbothioamide
CID 114892137
1-(5-bromo-1H-indazol-3-yl)benzotriazole
CID 45104177
5-bromo-2-(4-methyl-2,3-dihydroquinoxalin-1-yl)benzenecarbothioamide
CID 114891800
(1S)-1-[2-(benzotriazol-1-yl)phenyl]ethanamine
CID 29082017
[2-(benzotriazol-1-yl)-5-methylphenyl]methanamine
CID 114016678

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-5-bromobenzenecarbothioamide?
The IUPAC name of 2-(benzotriazol-1-yl)-5-bromobenzenecarbothioamide (CID 114892143) is 2-(benzotriazol-1-yl)-5-bromobenzenecarbothioamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-5-bromobenzenecarbothioamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-5-bromobenzenecarbothioamide is NC(=S)c1cc(Br)ccc1-n1nnc2ccccc21.
What is the InChIKey of 2-(benzotriazol-1-yl)-5-bromobenzenecarbothioamide?
The InChIKey is XPPCXKGERAVGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN4S/c14-8-5-6-11(9(7-8)13(15)19)18-12-4-2-1-3-10(12)16-17-18/h1-7H,(H2,15,19).
What are the key properties of 2-(benzotriazol-1-yl)-5-bromobenzenecarbothioamide?
2-(benzotriazol-1-yl)-5-bromobenzenecarbothioamide has a molecular weight of 333.21 g/mol, XLogP of 2.82, 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)-5-bromobenzenecarbothioamide is sourced from PubChem (CID 114892143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).