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

C16H23N3O2S — CID 135673034

IUPAC5-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCOc1ccc(C2=NN/C(=N/CCC(C)C)SC2)cc1OC
InChIInChI=1S/C16H23N3O2S/c1-11(2)7-8-17-16-19-18-13(10-22-16)12-5-6-14(20-3)15(9-12)21-4/h5-6,9,11H,7-8,10H2,1-4H3,(H,17,19)
InChIKeyOTEPGFCTRYXWLQ-UHFFFAOYSA-N
MW321.45 g/mol
LogP3.15
Rot. Bonds6

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

5-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135673034) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135673034
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name5-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCOc1ccc(C2=NN/C(=N/CCC(C)C)SC2)cc1OC
InChIInChI=1S/C16H23N3O2S/c1-11(2)7-8-17-16-19-18-13(10-22-16)12-5-6-14(20-3)15(9-12)21-4/h5-6,9,11H,7-8,10H2,1-4H3,(H,17,19)
InChIKeyOTEPGFCTRYXWLQ-UHFFFAOYSA-N
XLogP3.15
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
5-(3,4-dimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one
CID 13365850
N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]-N-methylmethanesulfonamide
CID 135954986
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-(2-fluorophenyl)-N-(3-methylbutyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135673032
N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]benzamide
CID 135840296
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135954985
N-[4-[2-(2-methoxyethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]acetamide
CID 135439325
5-(3-bromophenyl)-N-butyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135672863
5-(3-cyclopentyloxy-4-methoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one
CID 142663125
5-[3-methoxy-4-(1,1,2,2,2-pentachloroethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one
CID 19106536

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135673034) is 5-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is COc1ccc(C2=NN/C(=N/CCC(C)C)SC2)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is OTEPGFCTRYXWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-11(2)7-8-17-16-19-18-13(10-22-16)12-5-6-14(20-3)15(9-12)21-4/h5-6,9,11H,7-8,10H2,1-4H3,(H,17,19).
What are the key properties of 5-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
5-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 321.45 g/mol, XLogP of 3.15, 6 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-(3-methylbutyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135673034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).