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

C18H15FN4S — CID 135424400

IUPACN-(4-fluorophenyl)-5-(2-methyl-1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1[nH]c2ccccc2c1C1=NN/C(=N/c2ccc(F)cc2)SC1
InChIInChI=1S/C18H15FN4S/c1-11-17(14-4-2-3-5-15(14)20-11)16-10-24-18(23-22-16)21-13-8-6-12(19)7-9-13/h2-9,20H,10H2,1H3,(H,21,23)
InChIKeyBZFDNEJCXXAXHN-UHFFFAOYSA-N
MW338.41 g/mol
LogP4.34
Rot. Bonds2

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

N-(4-fluorophenyl)-5-(2-methyl-1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135424400) has the molecular formula C18H15FN4S and a molecular weight of 338.41 g/mol. Its IUPAC name is N-(4-fluorophenyl)-5-(2-methyl-1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-5-(2-methyl-1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135424400
Molecular FormulaC18H15FN4S
Molecular Weight338.41 g/mol
Exact Mass338.10
IUPAC NameN-(4-fluorophenyl)-5-(2-methyl-1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1[nH]c2ccccc2c1C1=NN/C(=N/c2ccc(F)cc2)SC1
InChIInChI=1S/C18H15FN4S/c1-11-17(14-4-2-3-5-15(14)20-11)16-10-24-18(23-22-16)21-13-8-6-12(19)7-9-13/h2-9,20H,10H2,1H3,(H,21,23)
InChIKeyBZFDNEJCXXAXHN-UHFFFAOYSA-N
XLogP4.34
TPSA52.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 54.34
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-(4-fluorophenyl)-5-(2-methyl-1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-(4-fluorophenyl)-5-(2-methyl-1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135424400) is N-(4-fluorophenyl)-5-(2-methyl-1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-(4-fluorophenyl)-5-(2-methyl-1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-(4-fluorophenyl)-5-(2-methyl-1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is Cc1[nH]c2ccccc2c1C1=NN/C(=N/c2ccc(F)cc2)SC1.
What is the InChIKey of N-(4-fluorophenyl)-5-(2-methyl-1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is BZFDNEJCXXAXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4S/c1-11-17(14-4-2-3-5-15(14)20-11)16-10-24-18(23-22-16)21-13-8-6-12(19)7-9-13/h2-9,20H,10H2,1H3,(H,21,23).
What are the key properties of N-(4-fluorophenyl)-5-(2-methyl-1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-(4-fluorophenyl)-5-(2-methyl-1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 338.41 g/mol, XLogP of 4.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-5-(2-methyl-1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135424400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).