5-(4-bromophenyl)-2-pyrrolidin-1-yl-6H-1,3,4-thiadiazine

C13H14BrN3S — CID 139225337

IUPAC5-(4-bromophenyl)-2-pyrrolidin-1-yl-6H-1,3,4-thiadiazine
SMILESBrc1ccc(C2=NN=C(N3CCCC3)SC2)cc1
InChIInChI=1S/C13H14BrN3S/c14-11-5-3-10(4-6-11)12-9-18-13(16-15-12)17-7-1-2-8-17/h3-6H,1-2,7-9H2
InChIKeyUOVPHERARVRHRW-UHFFFAOYSA-N
MW324.25 g/mol
LogP3.35
Rot. Bonds1

About 5-(4-bromophenyl)-2-pyrrolidin-1-yl-6H-1,3,4-thiadiazine

5-(4-bromophenyl)-2-pyrrolidin-1-yl-6H-1,3,4-thiadiazine (PubChem CID 139225337) has the molecular formula C13H14BrN3S and a molecular weight of 324.25 g/mol. Its IUPAC name is 5-(4-bromophenyl)-2-pyrrolidin-1-yl-6H-1,3,4-thiadiazine.

Molecular Properties

Compound Name5-(4-bromophenyl)-2-pyrrolidin-1-yl-6H-1,3,4-thiadiazine
PubChem CID139225337
Molecular FormulaC13H14BrN3S
Molecular Weight324.25 g/mol
Exact Mass323.01
IUPAC Name5-(4-bromophenyl)-2-pyrrolidin-1-yl-6H-1,3,4-thiadiazine
SMILESBrc1ccc(C2=NN=C(N3CCCC3)SC2)cc1
InChIInChI=1S/C13H14BrN3S/c14-11-5-3-10(4-6-11)12-9-18-13(16-15-12)17-7-1-2-8-17/h3-6H,1-2,7-9H2
InChIKeyUOVPHERARVRHRW-UHFFFAOYSA-N
XLogP3.35
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-fluorophenyl)-2-pyrrolidin-1-yl-6H-1,3,4-thiadiazine
CID 139225339
5-phenyl-2-pyrrolidinyl-6H-1,3,4-thiadiazine
CID 15171029
5-(4-bromophenyl)-6H-1,3,4-thiadiazin-2-amine
CID 839873
5-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)-6H-1,3,4-thiadiazine
CID 10391783
5(4'-Bromophenyl)-2-thiomorpholin-4-yl-6h-1,3,4-thiadiazine hydrobromide
CID 129870441
6-(4-bromophenyl)-N,N-dimethyl-6H-1,3,4-thiadiazin-2-amine
CID 135052694
5-phenyl-2-pyrrolidin-1-yl-6H-1,3,4-thiadiazine;hydrobromide
CID 139225335
5-(4-bromophenyl)-2-pyrrolidin-1-yl-6H-1,3,4-thiadiazine;hydrobromide
CID 139225336
5-(4-fluorophenyl)-2-pyrrolidin-1-yl-6H-1,3,4-thiadiazine;hydrobromide
CID 139225338
5-(4-methylphenyl)-2-pyrrolidin-1-yl-6H-1,3,4-thiadiazine
CID 139225341
5-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)-6H-1,3,4-thiadiazine;hydrobromide
CID 139225345
5-(3-bromophenyl)-2-thiomorpholin-4-yl-6H-1,3,4-thiadiazine
CID 15549664

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-2-pyrrolidin-1-yl-6H-1,3,4-thiadiazine?
The IUPAC name of 5-(4-bromophenyl)-2-pyrrolidin-1-yl-6H-1,3,4-thiadiazine (CID 139225337) is 5-(4-bromophenyl)-2-pyrrolidin-1-yl-6H-1,3,4-thiadiazine.
What is the SMILES notation for 5-(4-bromophenyl)-2-pyrrolidin-1-yl-6H-1,3,4-thiadiazine?
The canonical SMILES for 5-(4-bromophenyl)-2-pyrrolidin-1-yl-6H-1,3,4-thiadiazine is Brc1ccc(C2=NN=C(N3CCCC3)SC2)cc1.
What is the InChIKey of 5-(4-bromophenyl)-2-pyrrolidin-1-yl-6H-1,3,4-thiadiazine?
The InChIKey is UOVPHERARVRHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3S/c14-11-5-3-10(4-6-11)12-9-18-13(16-15-12)17-7-1-2-8-17/h3-6H,1-2,7-9H2.
What are the key properties of 5-(4-bromophenyl)-2-pyrrolidin-1-yl-6H-1,3,4-thiadiazine?
5-(4-bromophenyl)-2-pyrrolidin-1-yl-6H-1,3,4-thiadiazine has a molecular weight of 324.25 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-2-pyrrolidin-1-yl-6H-1,3,4-thiadiazine is sourced from PubChem (CID 139225337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).