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

C20H19FN4OS — CID 135519656

IUPACN-(4-fluorophenyl)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1cc(C2=NN/C(=N/c3ccc(F)cc3)SC2)c(C)n1Cc1ccco1
InChIInChI=1S/C20H19FN4OS/c1-13-10-18(14(2)25(13)11-17-4-3-9-26-17)19-12-27-20(24-23-19)22-16-7-5-15(21)6-8-16/h3-10H,11-12H2,1-2H3,(H,22,24)
InChIKeyYQODNRCCDGZLDQ-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.61
Rot. Bonds4

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

N-(4-fluorophenyl)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135519656) has the molecular formula C20H19FN4OS and a molecular weight of 382.46 g/mol. Its IUPAC name is N-(4-fluorophenyl)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135519656
Molecular FormulaC20H19FN4OS
Molecular Weight382.46 g/mol
Exact Mass382.13
IUPAC NameN-(4-fluorophenyl)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1cc(C2=NN/C(=N/c3ccc(F)cc3)SC2)c(C)n1Cc1ccco1
InChIInChI=1S/C20H19FN4OS/c1-13-10-18(14(2)25(13)11-17-4-3-9-26-17)19-12-27-20(24-23-19)22-16-7-5-15(21)6-8-16/h3-10H,11-12H2,1-2H3,(H,22,24)
InChIKeyYQODNRCCDGZLDQ-UHFFFAOYSA-N
XLogP4.61
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.61
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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Related Compounds

5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-propyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135673038
N-(3,4-dichlorophenyl)-5-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135892986
5-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-N-propyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135673039
5-(furan-2-yl)-N-(3-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135569723
5-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-(2,3-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135898832
N-(4-fluorophenyl)-3-(furan-2-ylmethyl)-4-(4-methylphenyl)-1,3-thiazol-2-imine
CID 23856464
N-(3,4-dichlorophenyl)-3-(furan-2-ylmethyl)-4-methyl-1,3-thiazol-2-imine
CID 23876718
4-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-pyrrolidin-1-yl-1,3-thiazole
CID 7602094
N-(2,4-dichlorophenyl)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135531819
4-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-pyridin-2-yl-1,3-thiazole
CID 2446360
N-(1,3-benzodioxol-5-ylmethyl)-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135512249
1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7129212

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-(4-fluorophenyl)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135519656) is N-(4-fluorophenyl)-5-[1-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-(4-fluorophenyl)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine is Cc1cc(C2=NN/C(=N/c3ccc(F)cc3)SC2)c(C)n1Cc1ccco1.
What is the InChIKey of N-(4-fluorophenyl)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is YQODNRCCDGZLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4OS/c1-13-10-18(14(2)25(13)11-17-4-3-9-26-17)19-12-27-20(24-23-19)22-16-7-5-15(21)6-8-16/h3-10H,11-12H2,1-2H3,(H,22,24).
What are the key properties of N-(4-fluorophenyl)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-(4-fluorophenyl)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 382.46 g/mol, XLogP of 4.61, 4 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-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135519656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).