3-bromo-N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide

C22H18BrN5O2S — CID 1336078

IUPAC3-bromo-N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
SMILESCCOc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4cccc(Br)c4)cc3n2)cc1
InChIInChI=1S/C22H18BrN5O2S/c1-2-30-18-9-7-17(8-10-18)28-26-19-11-6-16(13-20(19)27-28)24-22(31)25-21(29)14-4-3-5-15(23)12-14/h3-13H,2H2,1H3,(H2,24,25,29,31)
InChIKeyJRWBIGBSDJCBEQ-UHFFFAOYSA-N
MW496.39 g/mol
LogP4.71
Rot. Bonds5

About 3-bromo-N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide

3-bromo-N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide (PubChem CID 1336078) has the molecular formula C22H18BrN5O2S and a molecular weight of 496.39 g/mol. Its IUPAC name is 3-bromo-N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
PubChem CID1336078
Molecular FormulaC22H18BrN5O2S
Molecular Weight496.39 g/mol
Exact Mass495.04
IUPAC Name3-bromo-N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
SMILESCCOc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4cccc(Br)c4)cc3n2)cc1
InChIInChI=1S/C22H18BrN5O2S/c1-2-30-18-9-7-17(8-10-18)28-26-19-11-6-16(13-20(19)27-28)24-22(31)25-21(29)14-4-3-5-15(23)12-14/h3-13H,2H2,1H3,(H2,24,25,29,31)
InChIKeyJRWBIGBSDJCBEQ-UHFFFAOYSA-N
XLogP4.71
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.39
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-Methoxy-phenyl)-6-methyl-2H-benzotriazol-5-yl]-3-(2-methyl-benzoyl)-thiourea
CID 1139460
(E)-3-(furan-2-yl)-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]prop-2-enamide
CID 1343565
(2E)-3-(furan-2-yl)-N-{[6-methyl-2-(4-methylphenyl)-2H-benzotriazol-5-yl]carbamothioyl}prop-2-enamide
CID 1343704
N-[2-(4-ethoxyphenyl)-2H-benzotriazol-5-yl]-2-phenylacetamide
CID 1372492
N-[2-(4-methoxyphenyl)-2H-1,2,3-benzotriazol-5-yl]-3-(3-methylbutoxy)benzamide
CID 15991055
N-[2-(4-ethoxyphenyl)-2H-1,2,3-benzotriazol-5-yl]-2-fluorobenzamide
CID 1216139
N-[2-(4-ethoxyphenyl)-2H-1,2,3-benzotriazol-5-yl]-3-fluorobenzamide
CID 15987521
3-bromo-4-ethoxy-N-{2-[3-(trifluoromethyl)phenyl]-2H-benzotriazol-5-yl}benzamide
CID 3125115
5-bromo-2-methoxy-N-[2-(4-methoxyphenyl)-2H-benzotriazol-5-yl]benzamide
CID 3381918
3-bromo-4-methoxy-N-(2-phenyl-2H-1,2,3-benzotriazol-5-yl)benzamide
CID 17219666
N-{[2-(4-fluorophenyl)-2H-benzotriazol-5-yl]carbamothioyl}-4-methoxybenzamide
CID 1335738
3-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-4-methoxybenzamide
CID 1362718

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide (CID 1336078) is 3-bromo-N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide is CCOc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4cccc(Br)c4)cc3n2)cc1.
What is the InChIKey of 3-bromo-N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide?
The InChIKey is JRWBIGBSDJCBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN5O2S/c1-2-30-18-9-7-17(8-10-18)28-26-19-11-6-16(13-20(19)27-28)24-22(31)25-21(29)14-4-3-5-15(23)12-14/h3-13H,2H2,1H3,(H2,24,25,29,31).
What are the key properties of 3-bromo-N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide?
3-bromo-N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide has a molecular weight of 496.39 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide is sourced from PubChem (CID 1336078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).