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

C17H16FN3OS2 — CID 4694592

IUPACN-(2-fluorophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(OCCSc2nnc(Nc3ccccc3F)s2)cc1
InChIInChI=1S/C17H16FN3OS2/c1-12-6-8-13(9-7-12)22-10-11-23-17-21-20-16(24-17)19-15-5-3-2-4-14(15)18/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyKVPHQBOJBOYTHL-UHFFFAOYSA-N
MW361.47 g/mol
LogP4.90
Rot. Bonds7

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

N-(2-fluorophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 4694592) has the molecular formula C17H16FN3OS2 and a molecular weight of 361.47 g/mol. Its IUPAC name is N-(2-fluorophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(2-fluorophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID4694592
Molecular FormulaC17H16FN3OS2
Molecular Weight361.47 g/mol
Exact Mass361.07
IUPAC NameN-(2-fluorophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(OCCSc2nnc(Nc3ccccc3F)s2)cc1
InChIInChI=1S/C17H16FN3OS2/c1-12-6-8-13(9-7-12)22-10-11-23-17-21-20-16(24-17)19-15-5-3-2-4-14(15)18/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyKVPHQBOJBOYTHL-UHFFFAOYSA-N
XLogP4.90
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]benzonitrile
CID 42976270
5-[2-(2-fluorophenoxy)ethylsulfanyl]-N-(2-fluorophenyl)-1,3,4-thiadiazol-2-amine
CID 3878647
5-[2-(3-methylphenoxy)ethylsulfanyl]-N-(2-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 7753952
5-(2-phenoxyethylsulfanyl)-N-phenyl-1,3,4-thiadiazol-2-amine
CID 2161516
5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine
CID 3321673
5-[2-(4-bromophenoxy)ethylsulfanyl]-N-(2-ethoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 3985934
N-[3-[[5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
CID 46596252
N-(4-methoxyphenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 2659144
methyl 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2083644
5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 3944918
N-(2-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 41449664
5-[(2-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 2589084

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(2-fluorophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 4694592) is N-(2-fluorophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(2-fluorophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(2-fluorophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine is Cc1ccc(OCCSc2nnc(Nc3ccccc3F)s2)cc1.
What is the InChIKey of N-(2-fluorophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is KVPHQBOJBOYTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3OS2/c1-12-6-8-13(9-7-12)22-10-11-23-17-21-20-16(24-17)19-15-5-3-2-4-14(15)18/h2-9H,10-11H2,1H3,(H,19,20).
What are the key properties of N-(2-fluorophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
N-(2-fluorophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 361.47 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 4694592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).