5-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine

C14H16F3N3OS2 — CID 60605128

IUPAC5-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(C)c(OCCSc2nnc(NCC(F)(F)F)s2)c1
InChIInChI=1S/C14H16F3N3OS2/c1-9-3-4-10(2)11(7-9)21-5-6-22-13-20-19-12(23-13)18-8-14(15,16)17/h3-4,7H,5-6,8H2,1-2H3,(H,18,19)
InChIKeyLKZGNAMYDYCAGZ-UHFFFAOYSA-N
MW363.43 g/mol
LogP4.30
Rot. Bonds7

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

5-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 60605128) has the molecular formula C14H16F3N3OS2 and a molecular weight of 363.43 g/mol. Its IUPAC name is 5-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine
PubChem CID60605128
Molecular FormulaC14H16F3N3OS2
Molecular Weight363.43 g/mol
Exact Mass363.07
IUPAC Name5-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(C)c(OCCSc2nnc(NCC(F)(F)F)s2)c1
InChIInChI=1S/C14H16F3N3OS2/c1-9-3-4-10(2)11(7-9)21-5-6-22-13-20-19-12(23-13)18-8-14(15,16)17/h3-4,7H,5-6,8H2,1-2H3,(H,18,19)
InChIKeyLKZGNAMYDYCAGZ-UHFFFAOYSA-N
XLogP4.30
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 54.30
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

2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole
CID 112776296
5-[(3-methoxyphenyl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine
CID 48915004
N-(3,4-dimethylphenyl)-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 112838722
N-(2-methoxy-5-methylphenyl)-2-phenyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 60605238
1,4-dimethyl-2-[2-(trifluoromethoxy)ethoxy]benzene
CID 81004746
5-[2-(3-methylphenoxy)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 7797206
1-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(2,5-dimethylphenoxy)propan-2-ol
CID 85456397
[4-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methanol
CID 110005089
2-[2-(2-methylphenoxy)ethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
CID 47095941
N-(2,4-dimethylphenyl)-5-(2-ethoxyethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 7825135
5-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine
CID 48924301
3-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]benzonitrile
CID 47288425

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine (CID 60605128) is 5-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine is Cc1ccc(C)c(OCCSc2nnc(NCC(F)(F)F)s2)c1.
What is the InChIKey of 5-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is LKZGNAMYDYCAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3OS2/c1-9-3-4-10(2)11(7-9)21-5-6-22-13-20-19-12(23-13)18-8-14(15,16)17/h3-4,7H,5-6,8H2,1-2H3,(H,18,19).
What are the key properties of 5-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine?
5-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 363.43 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 60605128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).