N-(2-fluorophenyl)-5-(1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

C17H13FN4S — CID 135512224

IUPACN-(2-fluorophenyl)-5-(1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESFc1ccccc1/N=C1/NN=C(c2c[nH]c3ccccc23)CS1
InChIInChI=1S/C17H13FN4S/c18-13-6-2-4-8-15(13)20-17-22-21-16(10-23-17)12-9-19-14-7-3-1-5-11(12)14/h1-9,19H,10H2,(H,20,22)
InChIKeyKNIMGDJLDGZDNM-UHFFFAOYSA-N
MW324.38 g/mol
LogP4.04
Rot. Bonds2

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

N-(2-fluorophenyl)-5-(1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135512224) has the molecular formula C17H13FN4S and a molecular weight of 324.38 g/mol. Its IUPAC name is N-(2-fluorophenyl)-5-(1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-(2-fluorophenyl)-5-(1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135512224
Molecular FormulaC17H13FN4S
Molecular Weight324.38 g/mol
Exact Mass324.08
IUPAC NameN-(2-fluorophenyl)-5-(1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESFc1ccccc1/N=C1/NN=C(c2c[nH]c3ccccc23)CS1
InChIInChI=1S/C17H13FN4S/c18-13-6-2-4-8-15(13)20-17-22-21-16(10-23-17)12-9-19-14-7-3-1-5-11(12)14/h1-9,19H,10H2,(H,20,22)
InChIKeyKNIMGDJLDGZDNM-UHFFFAOYSA-N
XLogP4.04
TPSA52.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-(2-fluorophenyl)-5-(1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-(2-fluorophenyl)-5-(1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135512224) is N-(2-fluorophenyl)-5-(1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-(2-fluorophenyl)-5-(1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-(2-fluorophenyl)-5-(1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is Fc1ccccc1/N=C1/NN=C(c2c[nH]c3ccccc23)CS1.
What is the InChIKey of N-(2-fluorophenyl)-5-(1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is KNIMGDJLDGZDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4S/c18-13-6-2-4-8-15(13)20-17-22-21-16(10-23-17)12-9-19-14-7-3-1-5-11(12)14/h1-9,19H,10H2,(H,20,22).
What are the key properties of N-(2-fluorophenyl)-5-(1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-(2-fluorophenyl)-5-(1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 324.38 g/mol, XLogP of 4.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-5-(1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135512224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).