5-bromo-1,3,4-thiadiazol-2-amine;5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-amine;1,3,4-thiadiazol-2-amine

C11H18BrN11S3 — CID 159600129

IUPAC5-bromo-1,3,4-thiadiazol-2-amine;5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-amine;1,3,4-thiadiazol-2-amine
SMILESCN1CCN(c2nnc(N)s2)CC1.Nc1nnc(Br)s1.Nc1nncs1
InChIInChI=1S/C7H13N5S.C2H2BrN3S.C2H3N3S/c1-11-2-4-12(5-3-11)7-10-9-6(8)13-7;3-1-5-6-2(4)7-1;3-2-5-4-1-6-2/h2-5H2,1H3,(H2,8,9);(H2,4,6);1H,(H2,3,5)
InChIKeyMLJHFJBAWXPREW-UHFFFAOYSA-N
MW480.45 g/mol
LogP0.88
Rot. Bonds1

About 5-bromo-1,3,4-thiadiazol-2-amine;5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-amine;1,3,4-thiadiazol-2-amine

5-bromo-1,3,4-thiadiazol-2-amine;5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-amine;1,3,4-thiadiazol-2-amine (PubChem CID 159600129) has the molecular formula C11H18BrN11S3 and a molecular weight of 480.45 g/mol. Its IUPAC name is 5-bromo-1,3,4-thiadiazol-2-amine;5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-amine;1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-bromo-1,3,4-thiadiazol-2-amine;5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-amine;1,3,4-thiadiazol-2-amine
PubChem CID159600129
Molecular FormulaC11H18BrN11S3
Molecular Weight480.45 g/mol
Exact Mass479.01
IUPAC Name5-bromo-1,3,4-thiadiazol-2-amine;5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-amine;1,3,4-thiadiazol-2-amine
SMILESCN1CCN(c2nnc(N)s2)CC1.Nc1nnc(Br)s1.Nc1nncs1
InChIInChI=1S/C7H13N5S.C2H2BrN3S.C2H3N3S/c1-11-2-4-12(5-3-11)7-10-9-6(8)13-7;3-1-5-6-2(4)7-1;3-2-5-4-1-6-2/h2-5H2,1H3,(H2,8,9);(H2,4,6);1H,(H2,3,5)
InChIKeyMLJHFJBAWXPREW-UHFFFAOYSA-N
XLogP0.88
TPSA161.88 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.45
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,3,4-thiadiazol-2-amine;5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-amine;1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-bromo-1,3,4-thiadiazol-2-amine;5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-amine;1,3,4-thiadiazol-2-amine (CID 159600129) is 5-bromo-1,3,4-thiadiazol-2-amine;5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-amine;1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-bromo-1,3,4-thiadiazol-2-amine;5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-amine;1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-bromo-1,3,4-thiadiazol-2-amine;5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-amine;1,3,4-thiadiazol-2-amine is CN1CCN(c2nnc(N)s2)CC1.Nc1nnc(Br)s1.Nc1nncs1.
What is the InChIKey of 5-bromo-1,3,4-thiadiazol-2-amine;5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-amine;1,3,4-thiadiazol-2-amine?
The InChIKey is MLJHFJBAWXPREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N5S.C2H2BrN3S.C2H3N3S/c1-11-2-4-12(5-3-11)7-10-9-6(8)13-7;3-1-5-6-2(4)7-1;3-2-5-4-1-6-2/h2-5H2,1H3,(H2,8,9);(H2,4,6);1H,(H2,3,5).
What are the key properties of 5-bromo-1,3,4-thiadiazol-2-amine;5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-amine;1,3,4-thiadiazol-2-amine?
5-bromo-1,3,4-thiadiazol-2-amine;5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-amine;1,3,4-thiadiazol-2-amine has a molecular weight of 480.45 g/mol, XLogP of 0.88, 1 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,3,4-thiadiazol-2-amine;5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-amine;1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 159600129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).