N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide

C21H14BrN3O2S — CID 1496864

IUPACN-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc2oc(-c3cccc(Br)c3)nc2c1)c1ccccc1
InChIInChI=1S/C21H14BrN3O2S/c22-15-8-4-7-14(11-15)20-24-17-12-16(9-10-18(17)27-20)23-21(28)25-19(26)13-5-2-1-3-6-13/h1-12H,(H2,23,25,26,28)
InChIKeyWAJNWNADYDNSNB-UHFFFAOYSA-N
MW452.33 g/mol
LogP5.38
Rot. Bonds3

About N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide

N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide (PubChem CID 1496864) has the molecular formula C21H14BrN3O2S and a molecular weight of 452.33 g/mol. Its IUPAC name is N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
PubChem CID1496864
Molecular FormulaC21H14BrN3O2S
Molecular Weight452.33 g/mol
Exact Mass451.00
IUPAC NameN-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc2oc(-c3cccc(Br)c3)nc2c1)c1ccccc1
InChIInChI=1S/C21H14BrN3O2S/c22-15-8-4-7-14(11-15)20-24-17-12-16(9-10-18(17)27-20)23-21(28)25-19(26)13-5-2-1-3-6-13/h1-12H,(H2,23,25,26,28)
InChIKeyWAJNWNADYDNSNB-UHFFFAOYSA-N
XLogP5.38
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.33
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,5-dimethylbenzamide
CID 23097878
3-bromo-N-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 2282156
3-chloro-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide
CID 1496927
N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide;hydrate
CID 21211901
3-bromo-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 2280043
N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 17274839
3-bromo-N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 3361312
N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 5194080
N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2,2,2-trichloroacetamide
CID 1348510
N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 1340360
N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylbenzamide
CID 21213413
N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-fluorobenzamide
CID 5245089

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?
The IUPAC name of N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide (CID 1496864) is N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide.
What is the SMILES notation for N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?
The canonical SMILES for N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc2oc(-c3cccc(Br)c3)nc2c1)c1ccccc1.
What is the InChIKey of N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?
The InChIKey is WAJNWNADYDNSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrN3O2S/c22-15-8-4-7-14(11-15)20-24-17-12-16(9-10-18(17)27-20)23-21(28)25-19(26)13-5-2-1-3-6-13/h1-12H,(H2,23,25,26,28).
What are the key properties of N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?
N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide has a molecular weight of 452.33 g/mol, XLogP of 5.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide is sourced from PubChem (CID 1496864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).