N-(3,4-dimethylphenyl)-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine

C14H16F3N3OS2 — CID 112838722

IUPACN-(3,4-dimethylphenyl)-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(Nc2nnc(SCCOCC(F)(F)F)s2)cc1C
InChIInChI=1S/C14H16F3N3OS2/c1-9-3-4-11(7-10(9)2)18-12-19-20-13(23-12)22-6-5-21-8-14(15,16)17/h3-4,7H,5-6,8H2,1-2H3,(H,18,19)
InChIKeyAOGULQFBLLGEKP-UHFFFAOYSA-N
MW363.43 g/mol
LogP4.57
Rot. Bonds7

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

N-(3,4-dimethylphenyl)-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 112838722) has the molecular formula C14H16F3N3OS2 and a molecular weight of 363.43 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID112838722
Molecular FormulaC14H16F3N3OS2
Molecular Weight363.43 g/mol
Exact Mass363.07
IUPAC NameN-(3,4-dimethylphenyl)-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(Nc2nnc(SCCOCC(F)(F)F)s2)cc1C
InChIInChI=1S/C14H16F3N3OS2/c1-9-3-4-11(7-10(9)2)18-12-19-20-13(23-12)22-6-5-21-8-14(15,16)17/h3-4,7H,5-6,8H2,1-2H3,(H,18,19)
InChIKeyAOGULQFBLLGEKP-UHFFFAOYSA-N
XLogP4.57
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 ≤ 54.57
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

N-(3,4-dimethylphenyl)-5-ethylsulfanyl-1,3,4-thiadiazol-2-amine
CID 2652407
2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 8870027
N-(3,4-dimethylphenyl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 7754122
5-(2-ethoxyethylsulfanyl)-N-(3-fluorophenyl)-1,3,4-thiadiazol-2-amine
CID 8674010
2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 8870091
N-(3,4-dimethylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 35163453
2,2,2-trifluoroethyl N-[2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate
CID 56529602
N-(2,4-dimethylphenyl)-5-(2-ethoxyethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 7825135
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4574325
N-(3,5-dimethoxyphenyl)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23881198
5-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine
CID 60605128
4-[[2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 2584672

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(3,4-dimethylphenyl)-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 112838722) is N-(3,4-dimethylphenyl)-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(3,4-dimethylphenyl)-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(3,4-dimethylphenyl)-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine is Cc1ccc(Nc2nnc(SCCOCC(F)(F)F)s2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is AOGULQFBLLGEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3OS2/c1-9-3-4-11(7-10(9)2)18-12-19-20-13(23-12)22-6-5-21-8-14(15,16)17/h3-4,7H,5-6,8H2,1-2H3,(H,18,19).
What are the key properties of N-(3,4-dimethylphenyl)-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
N-(3,4-dimethylphenyl)-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 363.43 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 112838722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).