4-bromo-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide

C22H16BrN3O3S — CID 135775814

IUPAC4-bromo-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
SMILESCc1ccc2nc(-c3cc(NC(=S)NC(=O)c4ccc(Br)cc4)ccc3O)oc2c1
InChIInChI=1S/C22H16BrN3O3S/c1-12-2-8-17-19(10-12)29-21(25-17)16-11-15(7-9-18(16)27)24-22(30)26-20(28)13-3-5-14(23)6-4-13/h2-11,27H,1H3,(H2,24,26,28,30)
InChIKeySZUGEIRCTGSJQI-UHFFFAOYSA-N
MW482.36 g/mol
LogP5.40
Rot. Bonds3

About 4-bromo-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide

4-bromo-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide (PubChem CID 135775814) has the molecular formula C22H16BrN3O3S and a molecular weight of 482.36 g/mol. Its IUPAC name is 4-bromo-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
PubChem CID135775814
Molecular FormulaC22H16BrN3O3S
Molecular Weight482.36 g/mol
Exact Mass481.01
IUPAC Name4-bromo-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
SMILESCc1ccc2nc(-c3cc(NC(=S)NC(=O)c4ccc(Br)cc4)ccc3O)oc2c1
InChIInChI=1S/C22H16BrN3O3S/c1-12-2-8-17-19(10-12)29-21(25-17)16-11-15(7-9-18(16)27)24-22(30)26-20(28)13-3-5-14(23)6-4-13/h2-11,27H,1H3,(H2,24,26,28,30)
InChIKeySZUGEIRCTGSJQI-UHFFFAOYSA-N
XLogP5.40
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.36
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-bromophenyl)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 137066939
5-bromo-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 135775823
N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylbenzamide
CID 2278771
4-fluoro-N-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 1336021
N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 135745221
N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-fluorobenzamide
CID 2278904
3-chloro-N-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 1496933
N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 135717959
2-bromo-N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 135775696
3-bromo-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]benzamide
CID 135775843
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-4-bromobenzamide
CID 2263361
(E)-3-(2,4-dichlorophenyl)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 135775829

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-bromo-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide (CID 135775814) is 4-bromo-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-bromo-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-bromo-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide is Cc1ccc2nc(-c3cc(NC(=S)NC(=O)c4ccc(Br)cc4)ccc3O)oc2c1.
What is the InChIKey of 4-bromo-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is SZUGEIRCTGSJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN3O3S/c1-12-2-8-17-19(10-12)29-21(25-17)16-11-15(7-9-18(16)27)24-22(30)26-20(28)13-3-5-14(23)6-4-13/h2-11,27H,1H3,(H2,24,26,28,30).
What are the key properties of 4-bromo-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
4-bromo-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 482.36 g/mol, XLogP of 5.40, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 135775814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).