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

C23H18BrN3O2S — CID 23097878

IUPACN-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(Br)c4)nc3c2)c1
InChIInChI=1S/C23H18BrN3O2S/c1-13-8-14(2)10-16(9-13)21(28)27-23(30)25-18-6-7-20-19(12-18)26-22(29-20)15-4-3-5-17(24)11-15/h3-12H,1-2H3,(H2,25,27,28,30)
InChIKeySBDGVEBXFQCAQO-UHFFFAOYSA-N
MW480.39 g/mol
LogP6.00
Rot. Bonds3

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

N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,5-dimethylbenzamide (PubChem CID 23097878) has the molecular formula C23H18BrN3O2S and a molecular weight of 480.39 g/mol. Its IUPAC name is N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,5-dimethylbenzamide
PubChem CID23097878
Molecular FormulaC23H18BrN3O2S
Molecular Weight480.39 g/mol
Exact Mass479.03
IUPAC NameN-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(Br)c4)nc3c2)c1
InChIInChI=1S/C23H18BrN3O2S/c1-13-8-14(2)10-16(9-13)21(28)27-23(30)25-18-6-7-20-19(12-18)26-22(29-20)15-4-3-5-17(24)11-15/h3-12H,1-2H3,(H2,25,27,28,30)
InChIKeySBDGVEBXFQCAQO-UHFFFAOYSA-N
XLogP6.00
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.39
LogP ≤ 56.00
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]benzamide
CID 1496864
3,5-dimethyl-N-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide
CID 22782709
N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 5144160
3-bromo-N-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 2282156
N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 19631064
N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 17115130
3,4-dichloro-N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 17104608
N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 22779097
3-bromo-N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 3361312
N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2,2-dimethylpropanamide
CID 29244185
3-bromo-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 2280043
5-bromo-2-chloro-N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 3389820

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,5-dimethylbenzamide?
The IUPAC name of N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,5-dimethylbenzamide (CID 23097878) is N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,5-dimethylbenzamide.
What is the SMILES notation for N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,5-dimethylbenzamide?
The canonical SMILES for N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,5-dimethylbenzamide is Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(Br)c4)nc3c2)c1.
What is the InChIKey of N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,5-dimethylbenzamide?
The InChIKey is SBDGVEBXFQCAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN3O2S/c1-13-8-14(2)10-16(9-13)21(28)27-23(30)25-18-6-7-20-19(12-18)26-22(29-20)15-4-3-5-17(24)11-15/h3-12H,1-2H3,(H2,25,27,28,30).
What are the key properties of N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,5-dimethylbenzamide?
N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,5-dimethylbenzamide has a molecular weight of 480.39 g/mol, XLogP of 6.00, 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]-3,5-dimethylbenzamide is sourced from PubChem (CID 23097878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).