N-(4-fluorophenyl)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine

C18H21FN4OS — CID 135448056

IUPACN-(4-fluorophenyl)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCOCCn1c(C)cc(C2=NN/C(=N/c3ccc(F)cc3)SC2)c1C
InChIInChI=1S/C18H21FN4OS/c1-12-10-16(13(2)23(12)8-9-24-3)17-11-25-18(22-21-17)20-15-6-4-14(19)5-7-15/h4-7,10H,8-9,11H2,1-3H3,(H,20,22)
InChIKeyNDPRWJYTBHWAPO-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.62
Rot. Bonds5

About N-(4-fluorophenyl)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine

N-(4-fluorophenyl)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135448056) has the molecular formula C18H21FN4OS and a molecular weight of 360.46 g/mol. Its IUPAC name is N-(4-fluorophenyl)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135448056
Molecular FormulaC18H21FN4OS
Molecular Weight360.46 g/mol
Exact Mass360.14
IUPAC NameN-(4-fluorophenyl)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCOCCn1c(C)cc(C2=NN/C(=N/c3ccc(F)cc3)SC2)c1C
InChIInChI=1S/C18H21FN4OS/c1-12-10-16(13(2)23(12)8-9-24-3)17-11-25-18(22-21-17)20-15-6-4-14(19)5-7-15/h4-7,10H,8-9,11H2,1-3H3,(H,20,22)
InChIKeyNDPRWJYTBHWAPO-UHFFFAOYSA-N
XLogP3.62
TPSA50.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-(4-fluorophenyl)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135448056) is N-(4-fluorophenyl)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-(4-fluorophenyl)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-(4-fluorophenyl)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine is COCCn1c(C)cc(C2=NN/C(=N/c3ccc(F)cc3)SC2)c1C.
What is the InChIKey of N-(4-fluorophenyl)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is NDPRWJYTBHWAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4OS/c1-12-10-16(13(2)23(12)8-9-24-3)17-11-25-18(22-21-17)20-15-6-4-14(19)5-7-15/h4-7,10H,8-9,11H2,1-3H3,(H,20,22).
What are the key properties of N-(4-fluorophenyl)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-(4-fluorophenyl)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 360.46 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135448056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).