2-[(2-bromo-3,4-dimethoxyphenyl)methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole

C12H13BrN2O2S3 — CID 47061641

IUPAC2-[(2-bromo-3,4-dimethoxyphenyl)methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
SMILESCOc1ccc(CSc2nnc(SC)s2)c(Br)c1OC
InChIInChI=1S/C12H13BrN2O2S3/c1-16-8-5-4-7(9(13)10(8)17-2)6-19-12-15-14-11(18-3)20-12/h4-5H,6H2,1-3H3
InChIKeyMCYJTWNXSTZZPJ-UHFFFAOYSA-N
MW393.35 g/mol
LogP4.33
Rot. Bonds6

About 2-[(2-bromo-3,4-dimethoxyphenyl)methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole

2-[(2-bromo-3,4-dimethoxyphenyl)methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole (PubChem CID 47061641) has the molecular formula C12H13BrN2O2S3 and a molecular weight of 393.35 g/mol. Its IUPAC name is 2-[(2-bromo-3,4-dimethoxyphenyl)methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(2-bromo-3,4-dimethoxyphenyl)methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
PubChem CID47061641
Molecular FormulaC12H13BrN2O2S3
Molecular Weight393.35 g/mol
Exact Mass391.93
IUPAC Name2-[(2-bromo-3,4-dimethoxyphenyl)methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
SMILESCOc1ccc(CSc2nnc(SC)s2)c(Br)c1OC
InChIInChI=1S/C12H13BrN2O2S3/c1-16-8-5-4-7(9(13)10(8)17-2)6-19-12-15-14-11(18-3)20-12/h4-5H,6H2,1-3H3
InChIKeyMCYJTWNXSTZZPJ-UHFFFAOYSA-N
XLogP4.33
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.35
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-methoxy-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]ethanone
CID 7557457
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole
CID 47115897
2-methylsulfanyl-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazole
CID 47095910
3-[[5-[(5-formyl-2-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-methoxybenzaldehyde
CID 55754060
3-[(2-bromo-3,4-dimethoxyphenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole
CID 112844711
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazole
CID 7629636
methyl 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate
CID 47129437
4-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile
CID 103760277
2-(methoxymethylsulfanyl)-5-methylsulfanyl-1,3,4-thiadiazole
CID 22889812
3-[4-methoxy-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
CID 115383351
1-benzyl-2-bromo-3,4-dimethoxybenzene
CID 10733510
1-(2-bromo-3,4-dimethoxyphenyl)propan-2-amine
CID 90237354

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-3,4-dimethoxyphenyl)methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole?
The IUPAC name of 2-[(2-bromo-3,4-dimethoxyphenyl)methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole (CID 47061641) is 2-[(2-bromo-3,4-dimethoxyphenyl)methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(2-bromo-3,4-dimethoxyphenyl)methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[(2-bromo-3,4-dimethoxyphenyl)methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole is COc1ccc(CSc2nnc(SC)s2)c(Br)c1OC.
What is the InChIKey of 2-[(2-bromo-3,4-dimethoxyphenyl)methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole?
The InChIKey is MCYJTWNXSTZZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2S3/c1-16-8-5-4-7(9(13)10(8)17-2)6-19-12-15-14-11(18-3)20-12/h4-5H,6H2,1-3H3.
What are the key properties of 2-[(2-bromo-3,4-dimethoxyphenyl)methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole?
2-[(2-bromo-3,4-dimethoxyphenyl)methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole has a molecular weight of 393.35 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-3,4-dimethoxyphenyl)methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole is sourced from PubChem (CID 47061641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).