3-benzyl-4-[5-(bromomethyl)-2-(2-phenylethylcarbamoyl)-N-sulfinatoanilino]-1,2,5-thiadiazole

C25H22BrN4O3S2- — CID 91364123

IUPAC3-benzyl-4-[5-(bromomethyl)-2-(2-phenylethylcarbamoyl)-N-sulfinatoanilino]-1,2,5-thiadiazole
SMILESO=C(NCCc1ccccc1)c1ccc(CBr)cc1N(c1nsnc1Cc1ccccc1)S(=O)[O-]
InChIInChI=1S/C25H23BrN4O3S2/c26-17-20-11-12-21(25(31)27-14-13-18-7-3-1-4-8-18)23(16-20)30(35(32)33)24-22(28-34-29-24)15-19-9-5-2-6-10-19/h1-12,16H,13-15,17H2,(H,27,31)(H,32,33)/p-1
InChIKeyPRPBGNZSDBYHNA-UHFFFAOYSA-M
MW570.51 g/mol
LogP4.93
Rot. Bonds10

About 3-benzyl-4-[5-(bromomethyl)-2-(2-phenylethylcarbamoyl)-N-sulfinatoanilino]-1,2,5-thiadiazole

3-benzyl-4-[5-(bromomethyl)-2-(2-phenylethylcarbamoyl)-N-sulfinatoanilino]-1,2,5-thiadiazole (PubChem CID 91364123) has the molecular formula C25H22BrN4O3S2- and a molecular weight of 570.51 g/mol. Its IUPAC name is 3-benzyl-4-[5-(bromomethyl)-2-(2-phenylethylcarbamoyl)-N-sulfinatoanilino]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-benzyl-4-[5-(bromomethyl)-2-(2-phenylethylcarbamoyl)-N-sulfinatoanilino]-1,2,5-thiadiazole
PubChem CID91364123
Molecular FormulaC25H22BrN4O3S2-
Molecular Weight570.51 g/mol
Exact Mass569.03
IUPAC Name3-benzyl-4-[5-(bromomethyl)-2-(2-phenylethylcarbamoyl)-N-sulfinatoanilino]-1,2,5-thiadiazole
SMILESO=C(NCCc1ccccc1)c1ccc(CBr)cc1N(c1nsnc1Cc1ccccc1)S(=O)[O-]
InChIInChI=1S/C25H23BrN4O3S2/c26-17-20-11-12-21(25(31)27-14-13-18-7-3-1-4-8-18)23(16-20)30(35(32)33)24-22(28-34-29-24)15-19-9-5-2-6-10-19/h1-12,16H,13-15,17H2,(H,27,31)(H,32,33)/p-1
InChIKeyPRPBGNZSDBYHNA-UHFFFAOYSA-M
XLogP4.93
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.51
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-4-[5-chloro-2-[2-(4-chlorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 91431955
3-benzyl-4-[5-bromo-2-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 91444997
3-benzyl-4-[5-chloro-2-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68831130
3-benzyl-4-[4-chloro-2-[2-(2-chloro-4-fluorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 91006017
3-benzyl-4-[2-[2-(4-chlorophenyl)propylcarbamoyl]-5-methyl-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68772428
3-benzyl-4-[5-chloro-2-[(2,4-dichlorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole
CID 68831703
3-benzyl-4-[4-chloro-2-[2-(2-chloro-4-fluorophenyl)ethylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole
CID 91006018
3-benzyl-4-[5-chloro-2-[(2,4-difluorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole
CID 68836765
3-benzyl-4-[5-chloro-2-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole
CID 68829682
3-[2-[[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-4,5-dichloro-N-sulfinoanilino]-4-benzyl-1,2,5-thiadiazole
CID 68770820
2,3-dihydroxy-N-(2-phenylethyl)benzamide
CID 22895318
5-bromo-N-methyl-N-[2-(2-phenylethylcarbamoyl)phenyl]furan-2-carboxamide
CID 4683297

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[5-(bromomethyl)-2-(2-phenylethylcarbamoyl)-N-sulfinatoanilino]-1,2,5-thiadiazole?
The IUPAC name of 3-benzyl-4-[5-(bromomethyl)-2-(2-phenylethylcarbamoyl)-N-sulfinatoanilino]-1,2,5-thiadiazole (CID 91364123) is 3-benzyl-4-[5-(bromomethyl)-2-(2-phenylethylcarbamoyl)-N-sulfinatoanilino]-1,2,5-thiadiazole.
What is the SMILES notation for 3-benzyl-4-[5-(bromomethyl)-2-(2-phenylethylcarbamoyl)-N-sulfinatoanilino]-1,2,5-thiadiazole?
The canonical SMILES for 3-benzyl-4-[5-(bromomethyl)-2-(2-phenylethylcarbamoyl)-N-sulfinatoanilino]-1,2,5-thiadiazole is O=C(NCCc1ccccc1)c1ccc(CBr)cc1N(c1nsnc1Cc1ccccc1)S(=O)[O-].
What is the InChIKey of 3-benzyl-4-[5-(bromomethyl)-2-(2-phenylethylcarbamoyl)-N-sulfinatoanilino]-1,2,5-thiadiazole?
The InChIKey is PRPBGNZSDBYHNA-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H23BrN4O3S2/c26-17-20-11-12-21(25(31)27-14-13-18-7-3-1-4-8-18)23(16-20)30(35(32)33)24-22(28-34-29-24)15-19-9-5-2-6-10-19/h1-12,16H,13-15,17H2,(H,27,31)(H,32,33)/p-1.
What are the key properties of 3-benzyl-4-[5-(bromomethyl)-2-(2-phenylethylcarbamoyl)-N-sulfinatoanilino]-1,2,5-thiadiazole?
3-benzyl-4-[5-(bromomethyl)-2-(2-phenylethylcarbamoyl)-N-sulfinatoanilino]-1,2,5-thiadiazole has a molecular weight of 570.51 g/mol, XLogP of 4.93, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[5-(bromomethyl)-2-(2-phenylethylcarbamoyl)-N-sulfinatoanilino]-1,2,5-thiadiazole is sourced from PubChem (CID 91364123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).