N-(4-ethylphenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-amine

C14H14F3N3S2 — CID 134093060

IUPACN-(4-ethylphenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-amine
SMILESCCc1ccc(Nc2nnc(SCCC(F)=C(F)F)s2)cc1
InChIInChI=1S/C14H14F3N3S2/c1-2-9-3-5-10(6-4-9)18-13-19-20-14(22-13)21-8-7-11(15)12(16)17/h3-6H,2,7-8H2,1H3,(H,18,19)
InChIKeyMVVAYSKBELOYBD-UHFFFAOYSA-N
MW345.42 g/mol
LogP5.40
Rot. Bonds7

About N-(4-ethylphenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-amine

N-(4-ethylphenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-amine (PubChem CID 134093060) has the molecular formula C14H14F3N3S2 and a molecular weight of 345.42 g/mol. Its IUPAC name is N-(4-ethylphenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(4-ethylphenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-amine
PubChem CID134093060
Molecular FormulaC14H14F3N3S2
Molecular Weight345.42 g/mol
Exact Mass345.06
IUPAC NameN-(4-ethylphenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-amine
SMILESCCc1ccc(Nc2nnc(SCCC(F)=C(F)F)s2)cc1
InChIInChI=1S/C14H14F3N3S2/c1-2-9-3-5-10(6-4-9)18-13-19-20-14(22-13)21-8-7-11(15)12(16)17/h3-6H,2,7-8H2,1H3,(H,18,19)
InChIKeyMVVAYSKBELOYBD-UHFFFAOYSA-N
XLogP5.40
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.42
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2459268
N-(4-ethylphenyl)-5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-amine
CID 7999607
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]isoindole-1,3-dione
CID 2581597
N-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 1301810
1-(4-acetylpiperazin-1-yl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7999568
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 2581934
N-(4-ethylphenyl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 7891175
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 2581890
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 7891281
N-(4-ethylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 7891117
N-(2,6-dimethylphenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7891285
2-methyl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole
CID 135334487

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(4-ethylphenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-amine (CID 134093060) is N-(4-ethylphenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(4-ethylphenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(4-ethylphenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-amine is CCc1ccc(Nc2nnc(SCCC(F)=C(F)F)s2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is MVVAYSKBELOYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3S2/c1-2-9-3-5-10(6-4-9)18-13-19-20-14(22-13)21-8-7-11(15)12(16)17/h3-6H,2,7-8H2,1H3,(H,18,19).
What are the key properties of N-(4-ethylphenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-amine?
N-(4-ethylphenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 345.42 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 134093060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).