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

C17H17N3O2S — CID 135672842

IUPAC5-(3,4-dimethoxyphenyl)-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCOc1ccc(C2=NN/C(=N/c3ccccc3)SC2)cc1OC
InChIInChI=1S/C17H17N3O2S/c1-21-15-9-8-12(10-16(15)22-2)14-11-23-17(20-19-14)18-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,18,20)
InChIKeyOCTSVNCETLAEKQ-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.43
Rot. Bonds4

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

5-(3,4-dimethoxyphenyl)-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135672842) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135672842
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name5-(3,4-dimethoxyphenyl)-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCOc1ccc(C2=NN/C(=N/c3ccccc3)SC2)cc1OC
InChIInChI=1S/C17H17N3O2S/c1-21-15-9-8-12(10-16(15)22-2)14-11-23-17(20-19-14)18-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,18,20)
InChIKeyOCTSVNCETLAEKQ-UHFFFAOYSA-N
XLogP3.43
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.43
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'}

Analyze 5-(3,4-dimethoxyphenyl)-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-bromophenyl)-5-(3,4-dimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135794908
N-(3-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135898831
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-[4-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)phenyl]acetamide
CID 135512181
N,5-bis(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135441002
5-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride
CID 135883729
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
N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]benzamide
CID 135840296
2-hydroxy-5-[2-(3-methylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]benzamide
CID 135879160
5-(1H-indol-3-yl)-N-(4-methoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135494113

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135672842) is 5-(3,4-dimethoxyphenyl)-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine is COc1ccc(C2=NN/C(=N/c3ccccc3)SC2)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is OCTSVNCETLAEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-21-15-9-8-12(10-16(15)22-2)14-11-23-17(20-19-14)18-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,18,20).
What are the key properties of 5-(3,4-dimethoxyphenyl)-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
5-(3,4-dimethoxyphenyl)-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 327.41 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135672842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).