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

C14H17F2N3OS — CID 135680766

IUPACN-tert-butyl-5-[4-(difluoromethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCC(C)(C)/N=C1/NN=C(c2ccc(OC(F)F)cc2)CS1
InChIInChI=1S/C14H17F2N3OS/c1-14(2,3)17-13-19-18-11(8-21-13)9-4-6-10(7-5-9)20-12(15)16/h4-7,12H,8H2,1-3H3,(H,17,19)
InChIKeyMHSKUWSQSVKTSX-UHFFFAOYSA-N
MW313.37 g/mol
LogP3.48
Rot. Bonds3

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

N-tert-butyl-5-[4-(difluoromethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135680766) has the molecular formula C14H17F2N3OS and a molecular weight of 313.37 g/mol. Its IUPAC name is N-tert-butyl-5-[4-(difluoromethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-tert-butyl-5-[4-(difluoromethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135680766
Molecular FormulaC14H17F2N3OS
Molecular Weight313.37 g/mol
Exact Mass313.11
IUPAC NameN-tert-butyl-5-[4-(difluoromethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCC(C)(C)/N=C1/NN=C(c2ccc(OC(F)F)cc2)CS1
InChIInChI=1S/C14H17F2N3OS/c1-14(2,3)17-13-19-18-11(8-21-13)9-4-6-10(7-5-9)20-12(15)16/h4-7,12H,8H2,1-3H3,(H,17,19)
InChIKeyMHSKUWSQSVKTSX-UHFFFAOYSA-N
XLogP3.48
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[4-(difluoromethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-tert-butyl-5-[4-(difluoromethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135680766) is N-tert-butyl-5-[4-(difluoromethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-tert-butyl-5-[4-(difluoromethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-tert-butyl-5-[4-(difluoromethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine is CC(C)(C)/N=C1/NN=C(c2ccc(OC(F)F)cc2)CS1.
What is the InChIKey of N-tert-butyl-5-[4-(difluoromethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is MHSKUWSQSVKTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3OS/c1-14(2,3)17-13-19-18-11(8-21-13)9-4-6-10(7-5-9)20-12(15)16/h4-7,12H,8H2,1-3H3,(H,17,19).
What are the key properties of N-tert-butyl-5-[4-(difluoromethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-tert-butyl-5-[4-(difluoromethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 313.37 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-[4-(difluoromethoxy)phenyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135680766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).