methyl N'-tert-butyl-N-[2,6-dimethyl-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]phenyl]carbamimidothioate

C18H22F3N3OS2 — CID 19979632

IUPACmethyl N'-tert-butyl-N-[2,6-dimethyl-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]phenyl]carbamimidothioate
SMILESCS/C(=N\C(C)(C)C)Nc1c(C)cc(Oc2nc(C(F)(F)F)cs2)cc1C
InChIInChI=1S/C18H22F3N3OS2/c1-10-7-12(25-16-22-13(9-27-16)18(19,20)21)8-11(2)14(10)23-15(26-6)24-17(3,4)5/h7-9H,1-6H3,(H,23,24)
InChIKeyAJJNVDMLVMIGHB-UHFFFAOYSA-N
MW417.52 g/mol
LogP6.50
Rot. Bonds3

About methyl N'-tert-butyl-N-[2,6-dimethyl-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]phenyl]carbamimidothioate

methyl N'-tert-butyl-N-[2,6-dimethyl-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]phenyl]carbamimidothioate (PubChem CID 19979632) has the molecular formula C18H22F3N3OS2 and a molecular weight of 417.52 g/mol. Its IUPAC name is methyl N'-tert-butyl-N-[2,6-dimethyl-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-tert-butyl-N-[2,6-dimethyl-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]phenyl]carbamimidothioate
PubChem CID19979632
Molecular FormulaC18H22F3N3OS2
Molecular Weight417.52 g/mol
Exact Mass417.12
IUPAC Namemethyl N'-tert-butyl-N-[2,6-dimethyl-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]phenyl]carbamimidothioate
SMILESCS/C(=N\C(C)(C)C)Nc1c(C)cc(Oc2nc(C(F)(F)F)cs2)cc1C
InChIInChI=1S/C18H22F3N3OS2/c1-10-7-12(25-16-22-13(9-27-16)18(19,20)21)8-11(2)14(10)23-15(26-6)24-17(3,4)5/h7-9H,1-6H3,(H,23,24)
InChIKeyAJJNVDMLVMIGHB-UHFFFAOYSA-N
XLogP6.50
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.52
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N'-tert-butyl-N-[2,6-dimethyl-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]phenyl]carbamimidothioate?
The IUPAC name of methyl N'-tert-butyl-N-[2,6-dimethyl-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]phenyl]carbamimidothioate (CID 19979632) is methyl N'-tert-butyl-N-[2,6-dimethyl-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]phenyl]carbamimidothioate.
What is the SMILES notation for methyl N'-tert-butyl-N-[2,6-dimethyl-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]phenyl]carbamimidothioate?
The canonical SMILES for methyl N'-tert-butyl-N-[2,6-dimethyl-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]phenyl]carbamimidothioate is CS/C(=N\C(C)(C)C)Nc1c(C)cc(Oc2nc(C(F)(F)F)cs2)cc1C.
What is the InChIKey of methyl N'-tert-butyl-N-[2,6-dimethyl-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]phenyl]carbamimidothioate?
The InChIKey is AJJNVDMLVMIGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3OS2/c1-10-7-12(25-16-22-13(9-27-16)18(19,20)21)8-11(2)14(10)23-15(26-6)24-17(3,4)5/h7-9H,1-6H3,(H,23,24).
What are the key properties of methyl N'-tert-butyl-N-[2,6-dimethyl-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]phenyl]carbamimidothioate?
methyl N'-tert-butyl-N-[2,6-dimethyl-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]phenyl]carbamimidothioate has a molecular weight of 417.52 g/mol, XLogP of 6.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-tert-butyl-N-[2,6-dimethyl-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]phenyl]carbamimidothioate is sourced from PubChem (CID 19979632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).