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

C17H16ClN3O2S — CID 135898831

IUPACN-(3-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCOc1ccc(C2=NN/C(=N/c3cccc(Cl)c3)SC2)cc1OC
InChIInChI=1S/C17H16ClN3O2S/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)
InChIKeyOKWKUKMJHZNYQX-UHFFFAOYSA-N
MW361.85 g/mol
LogP4.09
Rot. Bonds4

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

N-(3-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135898831) has the molecular formula C17H16ClN3O2S and a molecular weight of 361.85 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135898831
Molecular FormulaC17H16ClN3O2S
Molecular Weight361.85 g/mol
Exact Mass361.07
IUPAC NameN-(3-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCOc1ccc(C2=NN/C(=N/c3cccc(Cl)c3)SC2)cc1OC
InChIInChI=1S/C17H16ClN3O2S/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)
InChIKeyOKWKUKMJHZNYQX-UHFFFAOYSA-N
XLogP4.09
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 54.09
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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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-(3-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135898831) is N-(3-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-(3-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-(3-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is COc1ccc(C2=NN/C(=N/c3cccc(Cl)c3)SC2)cc1OC.
What is the InChIKey of N-(3-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is OKWKUKMJHZNYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2S/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-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-(3-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 361.85 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135898831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).