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

C23H18BrN3O3S — CID 2279804

IUPAC3-bromo-4-methoxy-N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccc(C)cc4o3)cc2)cc1Br
InChIInChI=1S/C23H18BrN3O3S/c1-13-3-9-18-20(11-13)30-22(26-18)14-4-7-16(8-5-14)25-23(31)27-21(28)15-6-10-19(29-2)17(24)12-15/h3-12H,1-2H3,(H2,25,27,28,31)
InChIKeyVPMOVRHKFSRZGG-UHFFFAOYSA-N
MW496.39 g/mol
LogP5.70
Rot. Bonds4

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

3-bromo-4-methoxy-N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide (PubChem CID 2279804) has the molecular formula C23H18BrN3O3S and a molecular weight of 496.39 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
PubChem CID2279804
Molecular FormulaC23H18BrN3O3S
Molecular Weight496.39 g/mol
Exact Mass495.03
IUPAC Name3-bromo-4-methoxy-N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccc(C)cc4o3)cc2)cc1Br
InChIInChI=1S/C23H18BrN3O3S/c1-13-3-9-18-20(11-13)30-22(26-18)14-4-7-16(8-5-14)25-23(31)27-21(28)15-6-10-19(29-2)17(24)12-15/h3-12H,1-2H3,(H2,25,27,28,31)
InChIKeyVPMOVRHKFSRZGG-UHFFFAOYSA-N
XLogP5.70
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.39
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-methoxy-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2281382
N-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-6-yl]carbamothioyl]-4-methylbenzamide
CID 73254672
3-bromo-N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methoxybenzamide
CID 3387967
3-bromo-N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-4-methoxybenzamide
CID 3327484
N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-bromo-4-ethoxybenzamide;hydrate
CID 21211873
3-bromo-N-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 124542227
N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide;hydrate
CID 21211901
N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3-bromo-4-methoxybenzamide
CID 3581247
N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-fluorobenzamide
CID 5245089
N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 17098774
N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 22779097
N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-propan-2-ylbenzamide
CID 43914861

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-methoxy-N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide (CID 2279804) is 3-bromo-4-methoxy-N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-methoxy-N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide is COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccc(C)cc4o3)cc2)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is VPMOVRHKFSRZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN3O3S/c1-13-3-9-18-20(11-13)30-22(26-18)14-4-7-16(8-5-14)25-23(31)27-21(28)15-6-10-19(29-2)17(24)12-15/h3-12H,1-2H3,(H2,25,27,28,31).
What are the key properties of 3-bromo-4-methoxy-N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
3-bromo-4-methoxy-N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 496.39 g/mol, XLogP of 5.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 2279804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).