1-ethyl-3-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-methylguanidine

C20H22FN5S — CID 142039316

IUPAC1-ethyl-3-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-methylguanidine
SMILESCCN/C(=N\C)Nc1nnc(C(C)c2ccc(-c3ccccc3)c(F)c2)s1
InChIInChI=1S/C20H22FN5S/c1-4-23-19(22-3)24-20-26-25-18(27-20)13(2)15-10-11-16(17(21)12-15)14-8-6-5-7-9-14/h5-13H,4H2,1-3H3,(H2,22,23,24,26)
InChIKeyULOPZUKSXIAAPR-UHFFFAOYSA-N
MW383.50 g/mol
LogP4.50
Rot. Bonds5

About 1-ethyl-3-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-methylguanidine

1-ethyl-3-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-methylguanidine (PubChem CID 142039316) has the molecular formula C20H22FN5S and a molecular weight of 383.50 g/mol. Its IUPAC name is 1-ethyl-3-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-methylguanidine.

Molecular Properties

Compound Name1-ethyl-3-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-methylguanidine
PubChem CID142039316
Molecular FormulaC20H22FN5S
Molecular Weight383.50 g/mol
Exact Mass383.16
IUPAC Name1-ethyl-3-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-methylguanidine
SMILESCCN/C(=N\C)Nc1nnc(C(C)c2ccc(-c3ccccc3)c(F)c2)s1
InChIInChI=1S/C20H22FN5S/c1-4-23-19(22-3)24-20-26-25-18(27-20)13(2)15-10-11-16(17(21)12-15)14-8-6-5-7-9-14/h5-13H,4H2,1-3H3,(H2,22,23,24,26)
InChIKeyULOPZUKSXIAAPR-UHFFFAOYSA-N
XLogP4.50
TPSA62.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluorophenyl)-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,3,4-thiadiazol-2-amine
CID 11246365
1-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]-2-methylguanidine
CID 18693704
6-[(1S)-1-(3-fluoro-4-phenylphenyl)ethyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850654
5-[1-(3-fluoro-4-phenylphenyl)ethyl]-3-methyl-1,2,4-thiadiazole
CID 142039308
ethane;2-fluoro-1-phenyl-4-propan-2-ylbenzene
CID 144634978
(2R)-2-(3-fluoro-4-phenylphenyl)-N-(1,3-thiazol-2-yl)propanamide
CID 40961510
2-[[amino-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid
CID 18693459
4-fluoro-N-[5-(1-phenylethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 4680904
2-(3-fluoro-4-phenylphenyl)propanoyl chloride
CID 11032707
sodium;2-(3-fluoro-4-phenylphenyl)propanoic acid;hydride
CID 172995337
(1Z)-N-carbamimidoyl-2-(3-fluoro-4-phenylphenyl)propanimidate
CID 142954445
(2S)-N-(3,5-difluorophenyl)-2-(3-fluoro-4-phenylphenyl)propanamide
CID 985824

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-methylguanidine?
The IUPAC name of 1-ethyl-3-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-methylguanidine (CID 142039316) is 1-ethyl-3-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-methylguanidine.
What is the SMILES notation for 1-ethyl-3-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-methylguanidine?
The canonical SMILES for 1-ethyl-3-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-methylguanidine is CCN/C(=N\C)Nc1nnc(C(C)c2ccc(-c3ccccc3)c(F)c2)s1.
What is the InChIKey of 1-ethyl-3-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-methylguanidine?
The InChIKey is ULOPZUKSXIAAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5S/c1-4-23-19(22-3)24-20-26-25-18(27-20)13(2)15-10-11-16(17(21)12-15)14-8-6-5-7-9-14/h5-13H,4H2,1-3H3,(H2,22,23,24,26).
What are the key properties of 1-ethyl-3-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-methylguanidine?
1-ethyl-3-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-methylguanidine has a molecular weight of 383.50 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-methylguanidine is sourced from PubChem (CID 142039316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).