5-(4-bromophenyl)-6H-1,3,4-thiadiazin-3-ium-2-amine bromide

C9H9Br2N3S — CID 135514082

IUPAC5-(4-bromophenyl)-6H-1,3,4-thiadiazin-3-ium-2-amine bromide
SMILESNC1=[NH+]N=C(c2ccc(Br)cc2)CS1.[Br-]
InChIInChI=1S/C9H8BrN3S.BrH/c10-7-3-1-6(2-4-7)8-5-14-9(11)13-12-8;/h1-4H,5H2,(H2,11,13);1H
InChIKeyJZYYCQBZYNFZPK-UHFFFAOYSA-N
MW351.07 g/mol
LogP-2.70
Rot. Bonds1

About 5-(4-bromophenyl)-6H-1,3,4-thiadiazin-3-ium-2-amine bromide

5-(4-bromophenyl)-6H-1,3,4-thiadiazin-3-ium-2-amine bromide (PubChem CID 135514082) has the molecular formula C9H9Br2N3S and a molecular weight of 351.07 g/mol. Its IUPAC name is 5-(4-bromophenyl)-6H-1,3,4-thiadiazin-3-ium-2-amine bromide.

Molecular Properties

Compound Name5-(4-bromophenyl)-6H-1,3,4-thiadiazin-3-ium-2-amine bromide
PubChem CID135514082
Molecular FormulaC9H9Br2N3S
Molecular Weight351.07 g/mol
Exact Mass348.89
IUPAC Name5-(4-bromophenyl)-6H-1,3,4-thiadiazin-3-ium-2-amine bromide
SMILESNC1=[NH+]N=C(c2ccc(Br)cc2)CS1.[Br-]
InChIInChI=1S/C9H8BrN3S.BrH/c10-7-3-1-6(2-4-7)8-5-14-9(11)13-12-8;/h1-4H,5H2,(H2,11,13);1H
InChIKeyJZYYCQBZYNFZPK-UHFFFAOYSA-N
XLogP-2.70
TPSA52.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.07
LogP ≤ 5-2.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-6H-1,3,4-thiadiazin-3-ium-2-amine bromide?
The IUPAC name of 5-(4-bromophenyl)-6H-1,3,4-thiadiazin-3-ium-2-amine bromide (CID 135514082) is 5-(4-bromophenyl)-6H-1,3,4-thiadiazin-3-ium-2-amine bromide.
What is the SMILES notation for 5-(4-bromophenyl)-6H-1,3,4-thiadiazin-3-ium-2-amine bromide?
The canonical SMILES for 5-(4-bromophenyl)-6H-1,3,4-thiadiazin-3-ium-2-amine bromide is NC1=[NH+]N=C(c2ccc(Br)cc2)CS1.[Br-].
What is the InChIKey of 5-(4-bromophenyl)-6H-1,3,4-thiadiazin-3-ium-2-amine bromide?
The InChIKey is JZYYCQBZYNFZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3S.BrH/c10-7-3-1-6(2-4-7)8-5-14-9(11)13-12-8;/h1-4H,5H2,(H2,11,13);1H.
What are the key properties of 5-(4-bromophenyl)-6H-1,3,4-thiadiazin-3-ium-2-amine bromide?
5-(4-bromophenyl)-6H-1,3,4-thiadiazin-3-ium-2-amine bromide has a molecular weight of 351.07 g/mol, XLogP of -2.70, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-6H-1,3,4-thiadiazin-3-ium-2-amine bromide is sourced from PubChem (CID 135514082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).