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

C14H18FN3S — CID 135673032

IUPAC5-(2-fluorophenyl)-N-(3-methylbutyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCC(C)CC/N=C1/NN=C(c2ccccc2F)CS1
InChIInChI=1S/C14H18FN3S/c1-10(2)7-8-16-14-18-17-13(9-19-14)11-5-3-4-6-12(11)15/h3-6,10H,7-9H2,1-2H3,(H,16,18)
InChIKeyYHZVUVATPSVOIN-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.27
Rot. Bonds4

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

5-(2-fluorophenyl)-N-(3-methylbutyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135673032) has the molecular formula C14H18FN3S and a molecular weight of 279.38 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-N-(3-methylbutyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound Name5-(2-fluorophenyl)-N-(3-methylbutyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135673032
Molecular FormulaC14H18FN3S
Molecular Weight279.38 g/mol
Exact Mass279.12
IUPAC Name5-(2-fluorophenyl)-N-(3-methylbutyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCC(C)CC/N=C1/NN=C(c2ccccc2F)CS1
InChIInChI=1S/C14H18FN3S/c1-10(2)7-8-16-14-18-17-13(9-19-14)11-5-3-4-6-12(11)15/h3-6,10H,7-9H2,1-2H3,(H,16,18)
InChIKeyYHZVUVATPSVOIN-UHFFFAOYSA-N
XLogP3.27
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-(2-fluorophenyl)-N-(3-methylbutyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of 5-(2-fluorophenyl)-N-(3-methylbutyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135673032) is 5-(2-fluorophenyl)-N-(3-methylbutyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for 5-(2-fluorophenyl)-N-(3-methylbutyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for 5-(2-fluorophenyl)-N-(3-methylbutyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is CC(C)CC/N=C1/NN=C(c2ccccc2F)CS1.
What is the InChIKey of 5-(2-fluorophenyl)-N-(3-methylbutyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is YHZVUVATPSVOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3S/c1-10(2)7-8-16-14-18-17-13(9-19-14)11-5-3-4-6-12(11)15/h3-6,10H,7-9H2,1-2H3,(H,16,18).
What are the key properties of 5-(2-fluorophenyl)-N-(3-methylbutyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
5-(2-fluorophenyl)-N-(3-methylbutyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 279.38 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-N-(3-methylbutyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135673032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).