N-[(4-fluorophenyl)methyl]-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine

C17H15FN4O3S2 — CID 60517593

IUPACN-[(4-fluorophenyl)methyl]-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESO=[N+]([O-])c1ccccc1OCCSc1nnc(NCc2ccc(F)cc2)s1
InChIInChI=1S/C17H15FN4O3S2/c18-13-7-5-12(6-8-13)11-19-16-20-21-17(27-16)26-10-9-25-15-4-2-1-3-14(15)22(23)24/h1-8H,9-11H2,(H,19,20)
InChIKeyJUTDDEFZVNSOOO-UHFFFAOYSA-N
MW406.46 g/mol
LogP4.37
Rot. Bonds9

About N-[(4-fluorophenyl)methyl]-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine

N-[(4-fluorophenyl)methyl]-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 60517593) has the molecular formula C17H15FN4O3S2 and a molecular weight of 406.46 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID60517593
Molecular FormulaC17H15FN4O3S2
Molecular Weight406.46 g/mol
Exact Mass406.06
IUPAC NameN-[(4-fluorophenyl)methyl]-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESO=[N+]([O-])c1ccccc1OCCSc1nnc(NCc2ccc(F)cc2)s1
InChIInChI=1S/C17H15FN4O3S2/c18-13-7-5-12(6-8-13)11-19-16-20-21-17(27-16)26-10-9-25-15-4-2-1-3-14(15)22(23)24/h1-8H,9-11H2,(H,19,20)
InChIKeyJUTDDEFZVNSOOO-UHFFFAOYSA-N
XLogP4.37
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-fluorophenyl)methyl]-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 133426581
N-(4-chloro-3-nitrophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 27067731
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-nitrophenoxy)acetamide
CID 2548117
5-[2-(2-fluorophenoxy)ethylsulfanyl]-N-(2-fluorophenyl)-1,3,4-thiadiazol-2-amine
CID 3878647
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 27067460
N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide
CID 40832391
N-ethyl-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 42045358
5-[2-(2,5-dichlorophenyl)sulfonylethylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 37175114
N-[2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]acetamide
CID 9476143
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(2-nitrophenoxy)butanamide
CID 84560881
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide
CID 24519650
1-[4-[3-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone
CID 46634236

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 60517593) is N-[(4-fluorophenyl)methyl]-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine is O=[N+]([O-])c1ccccc1OCCSc1nnc(NCc2ccc(F)cc2)s1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is JUTDDEFZVNSOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O3S2/c18-13-7-5-12(6-8-13)11-19-16-20-21-17(27-16)26-10-9-25-15-4-2-1-3-14(15)22(23)24/h1-8H,9-11H2,(H,19,20).
What are the key properties of N-[(4-fluorophenyl)methyl]-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
N-[(4-fluorophenyl)methyl]-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 406.46 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 60517593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).