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

C17H16FN3O2S — CID 135743749

IUPACN-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydro-1,3,4-thiadiazin-2-imine
SMILESCOc1ccc(/N=C2/NNC(c3ccc(F)cc3)=CS2)cc1OC
InChIInChI=1S/C17H16FN3O2S/c1-22-15-8-7-13(9-16(15)23-2)19-17-21-20-14(10-24-17)11-3-5-12(18)6-4-11/h3-10,20H,1-2H3,(H,19,21)
InChIKeyGWNNKZSNCRRCGN-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.67
Rot. Bonds4

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

N-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135743749) has the molecular formula C17H16FN3O2S and a molecular weight of 345.40 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135743749
Molecular FormulaC17H16FN3O2S
Molecular Weight345.40 g/mol
Exact Mass345.09
IUPAC NameN-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydro-1,3,4-thiadiazin-2-imine
SMILESCOc1ccc(/N=C2/NNC(c3ccc(F)cc3)=CS2)cc1OC
InChIInChI=1S/C17H16FN3O2S/c1-22-15-8-7-13(9-16(15)23-2)19-17-21-20-14(10-24-17)11-3-5-12(18)6-4-11/h3-10,20H,1-2H3,(H,19,21)
InChIKeyGWNNKZSNCRRCGN-UHFFFAOYSA-N
XLogP3.67
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,2-bis(4-fluorophenyl)-4,5-dimethoxybenzene
CID 118497324
4-(4-fluorophenyl)-2-methoxy-1-methylbenzene
CID 46313029
(5Z)-2-(4-fluorophenyl)imino-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135904986
2-[4-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile
CID 135548501
2-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-5-methyl-1,3-thiazole
CID 9467644
5-(4-fluorophenyl)-1,2,3-trimethoxybenzene
CID 45156545
1,3-bis(4-fluorophenyl)-5-methoxybenzene
CID 137385203
ethane;4-fluoro-1-methoxy-2-methylbenzene
CID 143329013
4-(3,4-dimethoxyphenyl)-N'-hydroxy-2,3-dihydro-1,3-thiazole-2-carboximidamide
CID 142831926
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135627839
3-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 56683997
5-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrazole
CID 21106824

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydro-1,3,4-thiadiazin-2-imine (CID 135743749) is N-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydro-1,3,4-thiadiazin-2-imine is COc1ccc(/N=C2/NNC(c3ccc(F)cc3)=CS2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is GWNNKZSNCRRCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2S/c1-22-15-8-7-13(9-16(15)23-2)19-17-21-20-14(10-24-17)11-3-5-12(18)6-4-11/h3-10,20H,1-2H3,(H,19,21).
What are the key properties of N-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydro-1,3,4-thiadiazin-2-imine?
N-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 345.40 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135743749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).