N-[5-(4-bromophenyl)-4H-1,3,4-thiadiazin-2-yl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine

C19H22BrN3S — CID 4540507

IUPACN-[5-(4-bromophenyl)-4H-1,3,4-thiadiazin-2-yl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine
SMILESCC12CCC(CC1=NC1=NNC(c3ccc(Br)cc3)=CS1)C2(C)C
InChIInChI=1S/C19H22BrN3S/c1-18(2)13-8-9-19(18,3)16(10-13)21-17-23-22-15(11-24-17)12-4-6-14(20)7-5-12/h4-7,11,13,22H,8-10H2,1-3H3
InChIKeyAYULKEVXRKHBFK-UHFFFAOYSA-N
MW404.38 g/mol
LogP5.64
Rot. Bonds1

About N-[5-(4-bromophenyl)-4H-1,3,4-thiadiazin-2-yl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine

N-[5-(4-bromophenyl)-4H-1,3,4-thiadiazin-2-yl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine (PubChem CID 4540507) has the molecular formula C19H22BrN3S and a molecular weight of 404.38 g/mol. Its IUPAC name is N-[5-(4-bromophenyl)-4H-1,3,4-thiadiazin-2-yl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine.

Molecular Properties

Compound NameN-[5-(4-bromophenyl)-4H-1,3,4-thiadiazin-2-yl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine
PubChem CID4540507
Molecular FormulaC19H22BrN3S
Molecular Weight404.38 g/mol
Exact Mass403.07
IUPAC NameN-[5-(4-bromophenyl)-4H-1,3,4-thiadiazin-2-yl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine
SMILESCC12CCC(CC1=NC1=NNC(c3ccc(Br)cc3)=CS1)C2(C)C
InChIInChI=1S/C19H22BrN3S/c1-18(2)13-8-9-19(18,3)16(10-13)21-17-23-22-15(11-24-17)12-4-6-14(20)7-5-12/h4-7,11,13,22H,8-10H2,1-3H3
InChIKeyAYULKEVXRKHBFK-UHFFFAOYSA-N
XLogP5.64
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.38
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-bromophenyl)-4H-1,3,4-thiadiazin-2-yl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine?
The IUPAC name of N-[5-(4-bromophenyl)-4H-1,3,4-thiadiazin-2-yl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine (CID 4540507) is N-[5-(4-bromophenyl)-4H-1,3,4-thiadiazin-2-yl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine.
What is the SMILES notation for N-[5-(4-bromophenyl)-4H-1,3,4-thiadiazin-2-yl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine?
The canonical SMILES for N-[5-(4-bromophenyl)-4H-1,3,4-thiadiazin-2-yl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine is CC12CCC(CC1=NC1=NNC(c3ccc(Br)cc3)=CS1)C2(C)C.
What is the InChIKey of N-[5-(4-bromophenyl)-4H-1,3,4-thiadiazin-2-yl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine?
The InChIKey is AYULKEVXRKHBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3S/c1-18(2)13-8-9-19(18,3)16(10-13)21-17-23-22-15(11-24-17)12-4-6-14(20)7-5-12/h4-7,11,13,22H,8-10H2,1-3H3.
What are the key properties of N-[5-(4-bromophenyl)-4H-1,3,4-thiadiazin-2-yl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine?
N-[5-(4-bromophenyl)-4H-1,3,4-thiadiazin-2-yl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine has a molecular weight of 404.38 g/mol, XLogP of 5.64, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-bromophenyl)-4H-1,3,4-thiadiazin-2-yl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine is sourced from PubChem (CID 4540507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).