N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-bromobenzamide

C21H13BrClN3O2S — CID 2279174

IUPACN-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-bromobenzamide
SMILESO=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1)c1cccc(Br)c1
InChIInChI=1S/C21H13BrClN3O2S/c22-13-5-3-4-12(10-13)19(27)26-21(29)24-14-8-9-16(23)15(11-14)20-25-17-6-1-2-7-18(17)28-20/h1-11H,(H2,24,26,27,29)
InChIKeyOORIMDNMJYRRBI-UHFFFAOYSA-N
MW486.78 g/mol
LogP6.04
Rot. Bonds3

About N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-bromobenzamide

N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-bromobenzamide (PubChem CID 2279174) has the molecular formula C21H13BrClN3O2S and a molecular weight of 486.78 g/mol. Its IUPAC name is N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-bromobenzamide.

Molecular Properties

Compound NameN-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-bromobenzamide
PubChem CID2279174
Molecular FormulaC21H13BrClN3O2S
Molecular Weight486.78 g/mol
Exact Mass484.96
IUPAC NameN-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-bromobenzamide
SMILESO=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1)c1cccc(Br)c1
InChIInChI=1S/C21H13BrClN3O2S/c22-13-5-3-4-12(10-13)19(27)26-21(29)24-14-8-9-16(23)15(11-14)20-25-17-6-1-2-7-18(17)28-20/h1-11H,(H2,24,26,27,29)
InChIKeyOORIMDNMJYRRBI-UHFFFAOYSA-N
XLogP6.04
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.78
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-bromobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 2280043
N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 4260996
N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-methylbenzamide
CID 1139490
3-bromo-N-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 2282156
N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-chloro-4-methoxybenzamide
CID 43914765
N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylbenzamide
CID 2278771
[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]thiourea
CID 50880019
N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 1496864
N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide
CID 3534069
N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17314516
N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 5194080
N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-fluorobenzamide
CID 2278904

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-bromobenzamide?
The IUPAC name of N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-bromobenzamide (CID 2279174) is N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-bromobenzamide.
What is the SMILES notation for N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-bromobenzamide?
The canonical SMILES for N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-bromobenzamide is O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1)c1cccc(Br)c1.
What is the InChIKey of N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-bromobenzamide?
The InChIKey is OORIMDNMJYRRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrClN3O2S/c22-13-5-3-4-12(10-13)19(27)26-21(29)24-14-8-9-16(23)15(11-14)20-25-17-6-1-2-7-18(17)28-20/h1-11H,(H2,24,26,27,29).
What are the key properties of N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-bromobenzamide?
N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-bromobenzamide has a molecular weight of 486.78 g/mol, XLogP of 6.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-bromobenzamide is sourced from PubChem (CID 2279174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).