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

C13H14BrClN3S- — CID 45109682

IUPAC5-(4-chlorophenyl)-2-pyrrolidin-1-yl-6H-1,3,4-thiadiazine bromide
SMILESClc1ccc(C2=NN=C(N3CCCC3)SC2)cc1.[Br-]
InChIInChI=1S/C13H14ClN3S.BrH/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;1H/p-1
InChIKeyRBQLVBGCTAOBFD-UHFFFAOYSA-M
MW359.70 g/mol
LogP0.25
Rot. Bonds1

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

5-(4-chlorophenyl)-2-pyrrolidin-1-yl-6H-1,3,4-thiadiazine bromide (PubChem CID 45109682) has the molecular formula C13H14BrClN3S- and a molecular weight of 359.70 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-pyrrolidin-1-yl-6H-1,3,4-thiadiazine bromide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-pyrrolidin-1-yl-6H-1,3,4-thiadiazine bromide
PubChem CID45109682
Molecular FormulaC13H14BrClN3S-
Molecular Weight359.70 g/mol
Exact Mass357.98
IUPAC Name5-(4-chlorophenyl)-2-pyrrolidin-1-yl-6H-1,3,4-thiadiazine bromide
SMILESClc1ccc(C2=NN=C(N3CCCC3)SC2)cc1.[Br-]
InChIInChI=1S/C13H14ClN3S.BrH/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;1H/p-1
InChIKeyRBQLVBGCTAOBFD-UHFFFAOYSA-M
XLogP0.25
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.70
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-pyrrolidin-1-yl-6H-1,3,4-thiadiazine bromide?
The IUPAC name of 5-(4-chlorophenyl)-2-pyrrolidin-1-yl-6H-1,3,4-thiadiazine bromide (CID 45109682) is 5-(4-chlorophenyl)-2-pyrrolidin-1-yl-6H-1,3,4-thiadiazine bromide.
What is the SMILES notation for 5-(4-chlorophenyl)-2-pyrrolidin-1-yl-6H-1,3,4-thiadiazine bromide?
The canonical SMILES for 5-(4-chlorophenyl)-2-pyrrolidin-1-yl-6H-1,3,4-thiadiazine bromide is Clc1ccc(C2=NN=C(N3CCCC3)SC2)cc1.[Br-].
What is the InChIKey of 5-(4-chlorophenyl)-2-pyrrolidin-1-yl-6H-1,3,4-thiadiazine bromide?
The InChIKey is RBQLVBGCTAOBFD-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14ClN3S.BrH/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;1H/p-1.
What are the key properties of 5-(4-chlorophenyl)-2-pyrrolidin-1-yl-6H-1,3,4-thiadiazine bromide?
5-(4-chlorophenyl)-2-pyrrolidin-1-yl-6H-1,3,4-thiadiazine bromide has a molecular weight of 359.70 g/mol, XLogP of 0.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-pyrrolidin-1-yl-6H-1,3,4-thiadiazine bromide is sourced from PubChem (CID 45109682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).