3-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-5-(propylamino)-1,3,4-thiadiazole-2-thione

C15H21BrN4OS2 — CID 9239813

IUPAC3-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-5-(propylamino)-1,3,4-thiadiazole-2-thione
SMILESCCCNc1nn(CN(C)Cc2cc(Br)ccc2OC)c(=S)s1
InChIInChI=1S/C15H21BrN4OS2/c1-4-7-17-14-18-20(15(22)23-14)10-19(2)9-11-8-12(16)5-6-13(11)21-3/h5-6,8H,4,7,9-10H2,1-3H3,(H,17,18)
InChIKeyZOABGLVJVPPERG-UHFFFAOYSA-N
MW417.40 g/mol
LogP4.36
Rot. Bonds8

About 3-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-5-(propylamino)-1,3,4-thiadiazole-2-thione

3-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-5-(propylamino)-1,3,4-thiadiazole-2-thione (PubChem CID 9239813) has the molecular formula C15H21BrN4OS2 and a molecular weight of 417.40 g/mol. Its IUPAC name is 3-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-5-(propylamino)-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name3-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-5-(propylamino)-1,3,4-thiadiazole-2-thione
PubChem CID9239813
Molecular FormulaC15H21BrN4OS2
Molecular Weight417.40 g/mol
Exact Mass416.03
IUPAC Name3-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-5-(propylamino)-1,3,4-thiadiazole-2-thione
SMILESCCCNc1nn(CN(C)Cc2cc(Br)ccc2OC)c(=S)s1
InChIInChI=1S/C15H21BrN4OS2/c1-4-7-17-14-18-20(15(22)23-14)10-19(2)9-11-8-12(16)5-6-13(11)21-3/h5-6,8H,4,7,9-10H2,1-3H3,(H,17,18)
InChIKeyZOABGLVJVPPERG-UHFFFAOYSA-N
XLogP4.36
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-5-(propylamino)-1,3,4-thiadiazole-2-thione?
The IUPAC name of 3-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-5-(propylamino)-1,3,4-thiadiazole-2-thione (CID 9239813) is 3-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-5-(propylamino)-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 3-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-5-(propylamino)-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 3-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-5-(propylamino)-1,3,4-thiadiazole-2-thione is CCCNc1nn(CN(C)Cc2cc(Br)ccc2OC)c(=S)s1.
What is the InChIKey of 3-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-5-(propylamino)-1,3,4-thiadiazole-2-thione?
The InChIKey is ZOABGLVJVPPERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN4OS2/c1-4-7-17-14-18-20(15(22)23-14)10-19(2)9-11-8-12(16)5-6-13(11)21-3/h5-6,8H,4,7,9-10H2,1-3H3,(H,17,18).
What are the key properties of 3-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-5-(propylamino)-1,3,4-thiadiazole-2-thione?
3-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-5-(propylamino)-1,3,4-thiadiazole-2-thione has a molecular weight of 417.40 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-5-(propylamino)-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 9239813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).