N-cyclohexyl-3-methyl-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-imine

C16H18F3N3S — CID 10132111

IUPACN-cyclohexyl-3-methyl-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-imine
SMILESCn1nc(-c2ccc(C(F)(F)F)cc2)s/c1=N\C1CCCCC1
InChIInChI=1S/C16H18F3N3S/c1-22-15(20-13-5-3-2-4-6-13)23-14(21-22)11-7-9-12(10-8-11)16(17,18)19/h7-10,13H,2-6H2,1H3/b20-15-
InChIKeyOQJJXPPIXOKSGH-HKWRFOASSA-N
MW341.40 g/mol
LogP4.40
Rot. Bonds2

About N-cyclohexyl-3-methyl-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-imine

N-cyclohexyl-3-methyl-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-imine (PubChem CID 10132111) has the molecular formula C16H18F3N3S and a molecular weight of 341.40 g/mol. Its IUPAC name is N-cyclohexyl-3-methyl-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-imine.

Molecular Properties

Compound NameN-cyclohexyl-3-methyl-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-imine
PubChem CID10132111
Molecular FormulaC16H18F3N3S
Molecular Weight341.40 g/mol
Exact Mass341.12
IUPAC NameN-cyclohexyl-3-methyl-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-imine
SMILESCn1nc(-c2ccc(C(F)(F)F)cc2)s/c1=N\C1CCCCC1
InChIInChI=1S/C16H18F3N3S/c1-22-15(20-13-5-3-2-4-6-13)23-14(21-22)11-7-9-12(10-8-11)16(17,18)19/h7-10,13H,2-6H2,1H3/b20-15-
InChIKeyOQJJXPPIXOKSGH-HKWRFOASSA-N
XLogP4.40
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-methyl-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-imine?
The IUPAC name of N-cyclohexyl-3-methyl-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-imine (CID 10132111) is N-cyclohexyl-3-methyl-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-imine.
What is the SMILES notation for N-cyclohexyl-3-methyl-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-imine?
The canonical SMILES for N-cyclohexyl-3-methyl-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-imine is Cn1nc(-c2ccc(C(F)(F)F)cc2)s/c1=N\C1CCCCC1.
What is the InChIKey of N-cyclohexyl-3-methyl-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-imine?
The InChIKey is OQJJXPPIXOKSGH-HKWRFOASSA-N. The full InChI is InChI=1S/C16H18F3N3S/c1-22-15(20-13-5-3-2-4-6-13)23-14(21-22)11-7-9-12(10-8-11)16(17,18)19/h7-10,13H,2-6H2,1H3/b20-15-.
What are the key properties of N-cyclohexyl-3-methyl-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-imine?
N-cyclohexyl-3-methyl-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-imine has a molecular weight of 341.40 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-methyl-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-imine is sourced from PubChem (CID 10132111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).