5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-thiadiazol-3-amine

C9H12F3N3S — CID 104622854

IUPAC5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-thiadiazol-3-amine
SMILESNc1nsc(C2CCCCC2C(F)(F)F)n1
InChIInChI=1S/C9H12F3N3S/c10-9(11,12)6-4-2-1-3-5(6)7-14-8(13)15-16-7/h5-6H,1-4H2,(H2,13,15)
InChIKeyKIBDCOIHWZEKQU-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.96
Rot. Bonds1

About 5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-thiadiazol-3-amine

5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-thiadiazol-3-amine (PubChem CID 104622854) has the molecular formula C9H12F3N3S and a molecular weight of 251.28 g/mol. Its IUPAC name is 5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-thiadiazol-3-amine.

Molecular Properties

Compound Name5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-thiadiazol-3-amine
PubChem CID104622854
Molecular FormulaC9H12F3N3S
Molecular Weight251.28 g/mol
Exact Mass251.07
IUPAC Name5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-thiadiazol-3-amine
SMILESNc1nsc(C2CCCCC2C(F)(F)F)n1
InChIInChI=1S/C9H12F3N3S/c10-9(11,12)6-4-2-1-3-5(6)7-14-8(13)15-16-7/h5-6H,1-4H2,(H2,13,15)
InChIKeyKIBDCOIHWZEKQU-UHFFFAOYSA-N
XLogP2.96
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-thiadiazol-3-amine?
The IUPAC name of 5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-thiadiazol-3-amine (CID 104622854) is 5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-thiadiazol-3-amine.
What is the SMILES notation for 5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-thiadiazol-3-amine?
The canonical SMILES for 5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-thiadiazol-3-amine is Nc1nsc(C2CCCCC2C(F)(F)F)n1.
What is the InChIKey of 5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-thiadiazol-3-amine?
The InChIKey is KIBDCOIHWZEKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3S/c10-9(11,12)6-4-2-1-3-5(6)7-14-8(13)15-16-7/h5-6H,1-4H2,(H2,13,15).
What are the key properties of 5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-thiadiazol-3-amine?
5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-thiadiazol-3-amine has a molecular weight of 251.28 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-thiadiazol-3-amine is sourced from PubChem (CID 104622854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).