2-bromo-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide

C22H18BrN5O2S — CID 1336213

IUPAC2-bromo-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
SMILESCOc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4Br)cc3n2)cc1
InChIInChI=1S/C22H18BrN5O2S/c1-13-11-19-20(27-28(26-19)14-7-9-15(30-2)10-8-14)12-18(13)24-22(31)25-21(29)16-5-3-4-6-17(16)23/h3-12H,1-2H3,(H2,24,25,29,31)
InChIKeyUDTUDMDHPQXSDX-UHFFFAOYSA-N
MW496.39 g/mol
LogP4.63
Rot. Bonds4

About 2-bromo-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide

2-bromo-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide (PubChem CID 1336213) has the molecular formula C22H18BrN5O2S and a molecular weight of 496.39 g/mol. Its IUPAC name is 2-bromo-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
PubChem CID1336213
Molecular FormulaC22H18BrN5O2S
Molecular Weight496.39 g/mol
Exact Mass495.04
IUPAC Name2-bromo-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
SMILESCOc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4Br)cc3n2)cc1
InChIInChI=1S/C22H18BrN5O2S/c1-13-11-19-20(27-28(26-19)14-7-9-15(30-2)10-8-14)12-18(13)24-22(31)25-21(29)16-5-3-4-6-17(16)23/h3-12H,1-2H3,(H2,24,25,29,31)
InChIKeyUDTUDMDHPQXSDX-UHFFFAOYSA-N
XLogP4.63
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.39
LogP ≤ 54.63
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

5-bromo-N-[[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]naphthalene-1-carboxamide
CID 17314343
4-bromo-3-methoxy-N-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]naphthalene-2-carboxamide
CID 17315415
4-methoxy-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 17104704
N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 21168897
N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3-phenylprop-2-enamide
CID 1344869
N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxybenzamide
CID 1344053
4-[(2R)-butan-2-yl]oxy-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 27235798
3-methoxy-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 1204224
5-bromo-2-methoxy-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 17316758
N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3,5-dimethoxybenzamide
CID 17115229
3-ethoxy-N-[[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 1345438
N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-4-methylbenzamide
CID 2889295

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide?
The IUPAC name of 2-bromo-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide (CID 1336213) is 2-bromo-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide.
What is the SMILES notation for 2-bromo-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide?
The canonical SMILES for 2-bromo-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide is COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4Br)cc3n2)cc1.
What is the InChIKey of 2-bromo-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide?
The InChIKey is UDTUDMDHPQXSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN5O2S/c1-13-11-19-20(27-28(26-19)14-7-9-15(30-2)10-8-14)12-18(13)24-22(31)25-21(29)16-5-3-4-6-17(16)23/h3-12H,1-2H3,(H2,24,25,29,31).
What are the key properties of 2-bromo-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide?
2-bromo-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide has a molecular weight of 496.39 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide is sourced from PubChem (CID 1336213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).