N-(3-bromophenyl)-5-(3,4-dimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

C17H16BrN3O2S — CID 135794908

IUPACN-(3-bromophenyl)-5-(3,4-dimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCOc1ccc(C2=NN/C(=N/c3cccc(Br)c3)SC2)cc1OC
InChIInChI=1S/C17H16BrN3O2S/c1-22-15-7-6-11(8-16(15)23-2)14-10-24-17(21-20-14)19-13-5-3-4-12(18)9-13/h3-9H,10H2,1-2H3,(H,19,21)
InChIKeySFQWSDUSLJGUPP-UHFFFAOYSA-N
MW406.31 g/mol
LogP4.19
Rot. Bonds4

About N-(3-bromophenyl)-5-(3,4-dimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

N-(3-bromophenyl)-5-(3,4-dimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135794908) has the molecular formula C17H16BrN3O2S and a molecular weight of 406.31 g/mol. Its IUPAC name is N-(3-bromophenyl)-5-(3,4-dimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-(3-bromophenyl)-5-(3,4-dimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135794908
Molecular FormulaC17H16BrN3O2S
Molecular Weight406.31 g/mol
Exact Mass405.01
IUPAC NameN-(3-bromophenyl)-5-(3,4-dimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCOc1ccc(C2=NN/C(=N/c3cccc(Br)c3)SC2)cc1OC
InChIInChI=1S/C17H16BrN3O2S/c1-22-15-7-6-11(8-16(15)23-2)14-10-24-17(21-20-14)19-13-5-3-4-12(18)9-13/h3-9H,10H2,1-2H3,(H,19,21)
InChIKeySFQWSDUSLJGUPP-UHFFFAOYSA-N
XLogP4.19
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_L(1)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-(3,4-dimethoxyphenyl)-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135672842
N-(3-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135898831
N-[4-[2-(3-bromophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]-3-methylbutanamide
CID 135954974
5-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135673034
5-(3,4-dimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one
CID 13365850
N-(3-chlorophenyl)-5-(3,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135898828
5-(3-methoxyphenyl)-N-methyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135516241
2-hydroxy-5-[2-(3-methylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]benzamide
CID 135879160
N,5-bis(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135441002
5-(3-bromophenyl)-N-butyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135672863
4-(3-bromophenyl)-1,2-dimethoxybenzene
CID 83666367
5-(3-cyclopentyloxy-4-methoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one
CID 142663125

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-5-(3,4-dimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-(3-bromophenyl)-5-(3,4-dimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135794908) is N-(3-bromophenyl)-5-(3,4-dimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-(3-bromophenyl)-5-(3,4-dimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-(3-bromophenyl)-5-(3,4-dimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is COc1ccc(C2=NN/C(=N/c3cccc(Br)c3)SC2)cc1OC.
What is the InChIKey of N-(3-bromophenyl)-5-(3,4-dimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is SFQWSDUSLJGUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O2S/c1-22-15-7-6-11(8-16(15)23-2)14-10-24-17(21-20-14)19-13-5-3-4-12(18)9-13/h3-9H,10H2,1-2H3,(H,19,21).
What are the key properties of N-(3-bromophenyl)-5-(3,4-dimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-(3-bromophenyl)-5-(3,4-dimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 406.31 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-5-(3,4-dimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135794908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).