5-[4-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

C18H17F2N3OS — CID 137301730

IUPAC5-[4-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1ccc(/N=C2/NN=C(c3ccc(OC(F)F)cc3)CS2)c(C)c1
InChIInChI=1S/C18H17F2N3OS/c1-11-3-8-15(12(2)9-11)21-18-23-22-16(10-25-18)13-4-6-14(7-5-13)24-17(19)20/h3-9,17H,10H2,1-2H3,(H,21,23)
InChIKeyKRWSWZNLUGDABN-UHFFFAOYSA-N
MW361.42 g/mol
LogP4.63
Rot. Bonds4

About 5-[4-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

5-[4-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 137301730) has the molecular formula C18H17F2N3OS and a molecular weight of 361.42 g/mol. Its IUPAC name is 5-[4-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound Name5-[4-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID137301730
Molecular FormulaC18H17F2N3OS
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name5-[4-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1ccc(/N=C2/NN=C(c3ccc(OC(F)F)cc3)CS2)c(C)c1
InChIInChI=1S/C18H17F2N3OS/c1-11-3-8-15(12(2)9-11)21-18-23-22-16(10-25-18)13-4-6-14(7-5-13)24-17(19)20/h3-9,17H,10H2,1-2H3,(H,21,23)
InChIKeyKRWSWZNLUGDABN-UHFFFAOYSA-N
XLogP4.63
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-[4-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of 5-[4-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 137301730) is 5-[4-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for 5-[4-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for 5-[4-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is Cc1ccc(/N=C2/NN=C(c3ccc(OC(F)F)cc3)CS2)c(C)c1.
What is the InChIKey of 5-[4-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is KRWSWZNLUGDABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3OS/c1-11-3-8-15(12(2)9-11)21-18-23-22-16(10-25-18)13-4-6-14(7-5-13)24-17(19)20/h3-9,17H,10H2,1-2H3,(H,21,23).
What are the key properties of 5-[4-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
5-[4-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 361.42 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 137301730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).