5-bromo-2-methoxy-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide

C21H16BrN5O2S — CID 1338406

IUPAC5-bromo-2-methoxy-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide
SMILESCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc2nn(-c3ccccc3)nc2c1
InChIInChI=1S/C21H16BrN5O2S/c1-29-19-10-7-13(22)11-16(19)20(28)24-21(30)23-14-8-9-17-18(12-14)26-27(25-17)15-5-3-2-4-6-15/h2-12H,1H3,(H2,23,24,28,30)
InChIKeyZVBGMOWSOGYZAF-UHFFFAOYSA-N
MW482.36 g/mol
LogP4.32
Rot. Bonds4

About 5-bromo-2-methoxy-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide

5-bromo-2-methoxy-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide (PubChem CID 1338406) has the molecular formula C21H16BrN5O2S and a molecular weight of 482.36 g/mol. Its IUPAC name is 5-bromo-2-methoxy-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-methoxy-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide
PubChem CID1338406
Molecular FormulaC21H16BrN5O2S
Molecular Weight482.36 g/mol
Exact Mass481.02
IUPAC Name5-bromo-2-methoxy-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide
SMILESCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc2nn(-c3ccccc3)nc2c1
InChIInChI=1S/C21H16BrN5O2S/c1-29-19-10-7-13(22)11-16(19)20(28)24-21(30)23-14-8-9-17-18(12-14)26-27(25-17)15-5-3-2-4-6-15/h2-12H,1H3,(H2,23,24,28,30)
InChIKeyZVBGMOWSOGYZAF-UHFFFAOYSA-N
XLogP4.32
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.36
LogP ≤ 54.32
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

N-[(4-benzamidophenyl)carbamothioyl]-5-bromo-2-methoxybenzamide
CID 17235775
2,4-dimethyl-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide
CID 3470943
3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 1326744
5-bromo-N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-2-methoxybenzamide
CID 4039694
5-bromo-2-methoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 1018546
5-bromo-2-methoxy-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17235901
N-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]-2-iodobenzamide
CID 1016818
5-bromo-2-methoxy-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 17316758
5-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 17232156
5-bromo-N-[2-(2,4-dimethylphenyl)benzotriazol-5-yl]-2-methoxybenzamide
CID 1244941
5-bromo-N-[[3-(ethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 17230990
2,4-dimethoxy-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 17274693

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-methoxy-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide (CID 1338406) is 5-bromo-2-methoxy-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-methoxy-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-methoxy-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide is COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc2nn(-c3ccccc3)nc2c1.
What is the InChIKey of 5-bromo-2-methoxy-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide?
The InChIKey is ZVBGMOWSOGYZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN5O2S/c1-29-19-10-7-13(22)11-16(19)20(28)24-21(30)23-14-8-9-17-18(12-14)26-27(25-17)15-5-3-2-4-6-15/h2-12H,1H3,(H2,23,24,28,30).
What are the key properties of 5-bromo-2-methoxy-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide?
5-bromo-2-methoxy-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide has a molecular weight of 482.36 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide is sourced from PubChem (CID 1338406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).