N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-bromobenzamide

C16H12BrN3OS2 — CID 2472346

IUPACN-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-bromobenzamide
SMILESO=C(Nc1nc(SCc2ccccc2)ns1)c1cccc(Br)c1
InChIInChI=1S/C16H12BrN3OS2/c17-13-8-4-7-12(9-13)14(21)18-15-19-16(20-23-15)22-10-11-5-2-1-3-6-11/h1-9H,10H2,(H,18,19,20,21)
InChIKeySORQAHUDPMHEHT-UHFFFAOYSA-N
MW406.33 g/mol
LogP4.85
Rot. Bonds5

About N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-bromobenzamide

N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-bromobenzamide (PubChem CID 2472346) has the molecular formula C16H12BrN3OS2 and a molecular weight of 406.33 g/mol. Its IUPAC name is N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-bromobenzamide.

Molecular Properties

Compound NameN-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-bromobenzamide
PubChem CID2472346
Molecular FormulaC16H12BrN3OS2
Molecular Weight406.33 g/mol
Exact Mass404.96
IUPAC NameN-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-bromobenzamide
SMILESO=C(Nc1nc(SCc2ccccc2)ns1)c1cccc(Br)c1
InChIInChI=1S/C16H12BrN3OS2/c17-13-8-4-7-12(9-13)14(21)18-15-19-16(20-23-15)22-10-11-5-2-1-3-6-11/h1-9H,10H2,(H,18,19,20,21)
InChIKeySORQAHUDPMHEHT-UHFFFAOYSA-N
XLogP4.85
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.33
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-methoxybenzamide
CID 25476563
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-bromobenzamide
CID 7742213
1-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-(4-chlorophenyl)urea
CID 46249565
3-fluoro-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)benzamide
CID 894653
3-bromo-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 44957743
N-benzyl-3-benzylsulfanyl-1,2,4-thiadiazol-5-amine
CID 110826182
1-[(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)carbamoyl]piperidine-4-carboxylic acid
CID 122086950
2-[(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-(4-fluorophenyl)ethanone
CID 110825478
3-bromo-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 5165487
3-bromo-N-[3-[(2-phenylacetyl)amino]phenyl]benzamide
CID 54790995
3-bromo-N-(2-phenylethylideneamino)benzamide
CID 4684181
5-[(3-bromobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 60868992

Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-bromobenzamide?
The IUPAC name of N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-bromobenzamide (CID 2472346) is N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-bromobenzamide.
What is the SMILES notation for N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-bromobenzamide?
The canonical SMILES for N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-bromobenzamide is O=C(Nc1nc(SCc2ccccc2)ns1)c1cccc(Br)c1.
What is the InChIKey of N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-bromobenzamide?
The InChIKey is SORQAHUDPMHEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3OS2/c17-13-8-4-7-12(9-13)14(21)18-15-19-16(20-23-15)22-10-11-5-2-1-3-6-11/h1-9H,10H2,(H,18,19,20,21).
What are the key properties of N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-bromobenzamide?
N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-bromobenzamide has a molecular weight of 406.33 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-bromobenzamide is sourced from PubChem (CID 2472346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).