5-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)-6H-1,3,4-thiadiazine;dihydrobromide

C14H19Br3N4S — CID 10391782

IUPAC5-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)-6H-1,3,4-thiadiazine;dihydrobromide
SMILESBr.Br.CN1CCN(C2=NN=C(c3ccc(Br)cc3)CS2)CC1
InChIInChI=1S/C14H17BrN4S.2BrH/c1-18-6-8-19(9-7-18)14-17-16-13(10-20-14)11-2-4-12(15)5-3-11;;/h2-5H,6-10H2,1H3;2*1H
InChIKeyATHARWJMEJCBSW-UHFFFAOYSA-N
MW515.11 g/mol
LogP3.66
Rot. Bonds1

About 5-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)-6H-1,3,4-thiadiazine;dihydrobromide

5-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)-6H-1,3,4-thiadiazine;dihydrobromide (PubChem CID 10391782) has the molecular formula C14H19Br3N4S and a molecular weight of 515.11 g/mol. Its IUPAC name is 5-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)-6H-1,3,4-thiadiazine;dihydrobromide.

Molecular Properties

Compound Name5-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)-6H-1,3,4-thiadiazine;dihydrobromide
PubChem CID10391782
Molecular FormulaC14H19Br3N4S
Molecular Weight515.11 g/mol
Exact Mass511.89
IUPAC Name5-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)-6H-1,3,4-thiadiazine;dihydrobromide
SMILESBr.Br.CN1CCN(C2=NN=C(c3ccc(Br)cc3)CS2)CC1
InChIInChI=1S/C14H17BrN4S.2BrH/c1-18-6-8-19(9-7-18)14-17-16-13(10-20-14)11-2-4-12(15)5-3-11;;/h2-5H,6-10H2,1H3;2*1H
InChIKeyATHARWJMEJCBSW-UHFFFAOYSA-N
XLogP3.66
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.11
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)-6H-1,3,4-thiadiazine;dihydrobromide?
The IUPAC name of 5-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)-6H-1,3,4-thiadiazine;dihydrobromide (CID 10391782) is 5-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)-6H-1,3,4-thiadiazine;dihydrobromide.
What is the SMILES notation for 5-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)-6H-1,3,4-thiadiazine;dihydrobromide?
The canonical SMILES for 5-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)-6H-1,3,4-thiadiazine;dihydrobromide is Br.Br.CN1CCN(C2=NN=C(c3ccc(Br)cc3)CS2)CC1.
What is the InChIKey of 5-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)-6H-1,3,4-thiadiazine;dihydrobromide?
The InChIKey is ATHARWJMEJCBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4S.2BrH/c1-18-6-8-19(9-7-18)14-17-16-13(10-20-14)11-2-4-12(15)5-3-11;;/h2-5H,6-10H2,1H3;2*1H.
What are the key properties of 5-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)-6H-1,3,4-thiadiazine;dihydrobromide?
5-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)-6H-1,3,4-thiadiazine;dihydrobromide has a molecular weight of 515.11 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)-6H-1,3,4-thiadiazine;dihydrobromide is sourced from PubChem (CID 10391782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).