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N-(4-bromophenyl)-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]propanamide

C12H12BrN3OS3 — CID 50930017

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-(4-bromophenyl)-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]propanamide
SMILESCSc1nsc(SCCC(=O)Nc2ccc(Br)cc2)n1
InChIInChI=1S/C12H12BrN3OS3/c1-18-11-15-12(20-16-11)19-7-6-10(17)14-9-4-2-8(13)3-5-9/h2-5H,6-7H2,1H3,(H,14,17)
InChIKeyASRMAFDZBVZRTG-UHFFFAOYSA-N
MW390.35 g/mol
LogP4.14
Rot. Bonds6

About N-(4-bromophenyl)-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]propanamide

N-(4-bromophenyl)-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]propanamide (PubChem CID 50930017) has the molecular formula C12H12BrN3OS3 and a molecular weight of 390.35 g/mol. Its IUPAC name is N-(4-bromophenyl)-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]propanamide
PubChem CID50930017
Molecular FormulaC12H12BrN3OS3
Molecular Weight390.35 g/mol
Exact Mass388.93
IUPAC NameN-(4-bromophenyl)-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]propanamide
SMILESCSc1nsc(SCCC(=O)Nc2ccc(Br)cc2)n1
InChIInChI=1S/C12H12BrN3OS3/c1-18-11-15-12(20-16-11)19-7-6-10(17)14-9-4-2-8(13)3-5-9/h2-5H,6-7H2,1H3,(H,14,17)
InChIKeyASRMAFDZBVZRTG-UHFFFAOYSA-N
XLogP4.14
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.35
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]propanamide?
The IUPAC name of N-(4-bromophenyl)-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]propanamide (CID 50930017) is N-(4-bromophenyl)-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(4-bromophenyl)-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]propanamide?
The canonical SMILES for N-(4-bromophenyl)-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]propanamide is CSc1nsc(SCCC(=O)Nc2ccc(Br)cc2)n1.
What is the InChIKey of N-(4-bromophenyl)-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]propanamide?
The InChIKey is ASRMAFDZBVZRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3OS3/c1-18-11-15-12(20-16-11)19-7-6-10(17)14-9-4-2-8(13)3-5-9/h2-5H,6-7H2,1H3,(H,14,17).
What are the key properties of N-(4-bromophenyl)-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]propanamide?
N-(4-bromophenyl)-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]propanamide has a molecular weight of 390.35 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]propanamide is sourced from PubChem (CID 50930017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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