N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

C11H12F3N3S2 — CID 114448224

IUPACN-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCc1cc(C(C)Nc2nnc(C(F)(F)F)s2)c(C)s1
InChIInChI=1S/C11H12F3N3S2/c1-5-4-8(7(3)18-5)6(2)15-10-17-16-9(19-10)11(12,13)14/h4,6H,1-3H3,(H,15,17)
InChIKeyIHNHHYKNUVPEJE-UHFFFAOYSA-N
MW307.37 g/mol
LogP4.41
Rot. Bonds3

About N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 114448224) has the molecular formula C11H12F3N3S2 and a molecular weight of 307.37 g/mol. Its IUPAC name is N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID114448224
Molecular FormulaC11H12F3N3S2
Molecular Weight307.37 g/mol
Exact Mass307.04
IUPAC NameN-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCc1cc(C(C)Nc2nnc(C(F)(F)F)s2)c(C)s1
InChIInChI=1S/C11H12F3N3S2/c1-5-4-8(7(3)18-5)6(2)15-10-17-16-9(19-10)11(12,13)14/h4,6H,1-3H3,(H,15,17)
InChIKeyIHNHHYKNUVPEJE-UHFFFAOYSA-N
XLogP4.41
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 114448224) is N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is Cc1cc(C(C)Nc2nnc(C(F)(F)F)s2)c(C)s1.
What is the InChIKey of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is IHNHHYKNUVPEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3S2/c1-5-4-8(7(3)18-5)6(2)15-10-17-16-9(19-10)11(12,13)14/h4,6H,1-3H3,(H,15,17).
What are the key properties of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 307.37 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 114448224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).