methyl 3-[4-(trifluoromethoxy)phenyl]imino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate

C18H21F3N2OS3 — CID 23656391

IUPACmethyl 3-[4-(trifluoromethoxy)phenyl]imino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate
SMILESCSC(=S)N1CC2(CCCCC2)CS/C1=N\c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H21F3N2OS3/c1-26-16(25)23-11-17(9-3-2-4-10-17)12-27-15(23)22-13-5-7-14(8-6-13)24-18(19,20)21/h5-8H,2-4,9-12H2,1H3/b22-15-
InChIKeySUZMIXFXCJNFFN-JCMHNJIXSA-N
MW434.57 g/mol
LogP6.22
Rot. Bonds2

About methyl 3-[4-(trifluoromethoxy)phenyl]imino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate

methyl 3-[4-(trifluoromethoxy)phenyl]imino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate (PubChem CID 23656391) has the molecular formula C18H21F3N2OS3 and a molecular weight of 434.57 g/mol. Its IUPAC name is methyl 3-[4-(trifluoromethoxy)phenyl]imino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate.

Molecular Properties

Compound Namemethyl 3-[4-(trifluoromethoxy)phenyl]imino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate
PubChem CID23656391
Molecular FormulaC18H21F3N2OS3
Molecular Weight434.57 g/mol
Exact Mass434.08
IUPAC Namemethyl 3-[4-(trifluoromethoxy)phenyl]imino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate
SMILESCSC(=S)N1CC2(CCCCC2)CS/C1=N\c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H21F3N2OS3/c1-26-16(25)23-11-17(9-3-2-4-10-17)12-27-15(23)22-13-5-7-14(8-6-13)24-18(19,20)21/h5-8H,2-4,9-12H2,1H3/b22-15-
InChIKeySUZMIXFXCJNFFN-JCMHNJIXSA-N
XLogP6.22
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.57
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[4-(trifluoromethoxy)phenyl]imino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(trifluoromethoxy)phenyl]imino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate?
The IUPAC name of methyl 3-[4-(trifluoromethoxy)phenyl]imino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate (CID 23656391) is methyl 3-[4-(trifluoromethoxy)phenyl]imino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate.
What is the SMILES notation for methyl 3-[4-(trifluoromethoxy)phenyl]imino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate?
The canonical SMILES for methyl 3-[4-(trifluoromethoxy)phenyl]imino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate is CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of methyl 3-[4-(trifluoromethoxy)phenyl]imino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate?
The InChIKey is SUZMIXFXCJNFFN-JCMHNJIXSA-N. The full InChI is InChI=1S/C18H21F3N2OS3/c1-26-16(25)23-11-17(9-3-2-4-10-17)12-27-15(23)22-13-5-7-14(8-6-13)24-18(19,20)21/h5-8H,2-4,9-12H2,1H3/b22-15-.
What are the key properties of methyl 3-[4-(trifluoromethoxy)phenyl]imino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate?
methyl 3-[4-(trifluoromethoxy)phenyl]imino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate has a molecular weight of 434.57 g/mol, XLogP of 6.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(trifluoromethoxy)phenyl]imino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate is sourced from PubChem (CID 23656391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).