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

C12H18F3N3S — CID 107304975

IUPACN-[2-(3-methylcyclohexyl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCC1CCCC(CCNc2nc(C(F)(F)F)ns2)C1
InChIInChI=1S/C12H18F3N3S/c1-8-3-2-4-9(7-8)5-6-16-11-17-10(18-19-11)12(13,14)15/h8-9H,2-7H2,1H3,(H,16,17,18)
InChIKeyNXMBXBSLCCTVOB-UHFFFAOYSA-N
MW293.36 g/mol
LogP4.19
Rot. Bonds4

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

N-[2-(3-methylcyclohexyl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107304975) has the molecular formula C12H18F3N3S and a molecular weight of 293.36 g/mol. Its IUPAC name is N-[2-(3-methylcyclohexyl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[2-(3-methylcyclohexyl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107304975
Molecular FormulaC12H18F3N3S
Molecular Weight293.36 g/mol
Exact Mass293.12
IUPAC NameN-[2-(3-methylcyclohexyl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCC1CCCC(CCNc2nc(C(F)(F)F)ns2)C1
InChIInChI=1S/C12H18F3N3S/c1-8-3-2-4-9(7-8)5-6-16-11-17-10(18-19-11)12(13,14)15/h8-9H,2-7H2,1H3,(H,16,17,18)
InChIKeyNXMBXBSLCCTVOB-UHFFFAOYSA-N
XLogP4.19
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylcyclohexyl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[2-(3-methylcyclohexyl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 107304975) is N-[2-(3-methylcyclohexyl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[2-(3-methylcyclohexyl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[2-(3-methylcyclohexyl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is CC1CCCC(CCNc2nc(C(F)(F)F)ns2)C1.
What is the InChIKey of N-[2-(3-methylcyclohexyl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is NXMBXBSLCCTVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3S/c1-8-3-2-4-9(7-8)5-6-16-11-17-10(18-19-11)12(13,14)15/h8-9H,2-7H2,1H3,(H,16,17,18).
What are the key properties of N-[2-(3-methylcyclohexyl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-[2-(3-methylcyclohexyl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 293.36 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylcyclohexyl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107304975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).