methyl N'-[(4R)-7-[2-(trifluoromethyl)-4-pyridinyl]-7-azatricyclo[3.3.0.01,3]octan-4-yl]carbamimidothioate

C15H17F3N4S — CID 162607910

IUPACmethyl N'-[(4R)-7-[2-(trifluoromethyl)-4-pyridinyl]-7-azatricyclo[3.3.0.01,3]octan-4-yl]carbamimidothioate
SMILESCS/C(N)=N\[C@H]1C2CN(c3ccnc(C(F)(F)F)c3)CC23CC13
InChIInChI=1S/C15H17F3N4S/c1-23-13(19)21-12-9-5-14(9)7-22(6-10(12)14)8-2-3-20-11(4-8)15(16,17)18/h2-4,9-10,12H,5-7H2,1H3,(H2,19,21)/t9?,10?,12-,14?/m1/s1
InChIKeyVKBWTLFBGAXDNQ-FCYNSUMHSA-N
MW342.39 g/mol
LogP2.60
Rot. Bonds2

About methyl N'-[(4R)-7-[2-(trifluoromethyl)-4-pyridinyl]-7-azatricyclo[3.3.0.01,3]octan-4-yl]carbamimidothioate

methyl N'-[(4R)-7-[2-(trifluoromethyl)-4-pyridinyl]-7-azatricyclo[3.3.0.01,3]octan-4-yl]carbamimidothioate (PubChem CID 162607910) has the molecular formula C15H17F3N4S and a molecular weight of 342.39 g/mol. Its IUPAC name is methyl N'-[(4R)-7-[2-(trifluoromethyl)-4-pyridinyl]-7-azatricyclo[3.3.0.01,3]octan-4-yl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[(4R)-7-[2-(trifluoromethyl)-4-pyridinyl]-7-azatricyclo[3.3.0.01,3]octan-4-yl]carbamimidothioate
PubChem CID162607910
Molecular FormulaC15H17F3N4S
Molecular Weight342.39 g/mol
Exact Mass342.11
IUPAC Namemethyl N'-[(4R)-7-[2-(trifluoromethyl)-4-pyridinyl]-7-azatricyclo[3.3.0.01,3]octan-4-yl]carbamimidothioate
SMILESCS/C(N)=N\[C@H]1C2CN(c3ccnc(C(F)(F)F)c3)CC23CC13
InChIInChI=1S/C15H17F3N4S/c1-23-13(19)21-12-9-5-14(9)7-22(6-10(12)14)8-2-3-20-11(4-8)15(16,17)18/h2-4,9-10,12H,5-7H2,1H3,(H2,19,21)/t9?,10?,12-,14?/m1/s1
InChIKeyVKBWTLFBGAXDNQ-FCYNSUMHSA-N
XLogP2.60
TPSA54.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl N'-[(4R)-7-[2-(trifluoromethyl)-4-pyridinyl]-7-azatricyclo[3.3.0.01,3]octan-4-yl]carbamimidothioate with MolForge

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Related Compounds

3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.1.1]hept-1(7)-en-6-amine
CID 134515763
(2S,6R)-2,6-dimethyl-4-[2-(trifluoromethyl)-4-pyridinyl]morpholine
CID 155974206
(5S)-8-isothiocyanato-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octane
CID 162607914
[(5S)-3-[2-(trifluoromethyl)-4-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl]thiourea
CID 148682305
3-methyl-8-[2-(trifluoromethyl)-4-pyridinyl]-8-azaspiro[4.5]decane
CID 91080290
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]ethanone
CID 172891519
1-phenyl-4-[2-(trifluoromethyl)-4-pyridinyl]piperazine
CID 175649905
2-(methoxymethyl)-4-[2-(trifluoromethyl)-4-pyridinyl]morpholine
CID 122156203
tert-butyl-[1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]carbamic acid
CID 155168237
1-[2-(trifluoromethyl)-4-pyridinyl]piperazine;dihydrochloride
CID 154825576
8-[2-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid
CID 66700967
2-[4-[2-(trifluoromethyl)-4-pyridinyl]piperazin-1-yl]ethanol
CID 171701811

Frequently Asked Questions

What is the IUPAC name of methyl N'-[(4R)-7-[2-(trifluoromethyl)-4-pyridinyl]-7-azatricyclo[3.3.0.01,3]octan-4-yl]carbamimidothioate?
The IUPAC name of methyl N'-[(4R)-7-[2-(trifluoromethyl)-4-pyridinyl]-7-azatricyclo[3.3.0.01,3]octan-4-yl]carbamimidothioate (CID 162607910) is methyl N'-[(4R)-7-[2-(trifluoromethyl)-4-pyridinyl]-7-azatricyclo[3.3.0.01,3]octan-4-yl]carbamimidothioate.
What is the SMILES notation for methyl N'-[(4R)-7-[2-(trifluoromethyl)-4-pyridinyl]-7-azatricyclo[3.3.0.01,3]octan-4-yl]carbamimidothioate?
The canonical SMILES for methyl N'-[(4R)-7-[2-(trifluoromethyl)-4-pyridinyl]-7-azatricyclo[3.3.0.01,3]octan-4-yl]carbamimidothioate is CS/C(N)=N\[C@H]1C2CN(c3ccnc(C(F)(F)F)c3)CC23CC13.
What is the InChIKey of methyl N'-[(4R)-7-[2-(trifluoromethyl)-4-pyridinyl]-7-azatricyclo[3.3.0.01,3]octan-4-yl]carbamimidothioate?
The InChIKey is VKBWTLFBGAXDNQ-FCYNSUMHSA-N. The full InChI is InChI=1S/C15H17F3N4S/c1-23-13(19)21-12-9-5-14(9)7-22(6-10(12)14)8-2-3-20-11(4-8)15(16,17)18/h2-4,9-10,12H,5-7H2,1H3,(H2,19,21)/t9?,10?,12-,14?/m1/s1.
What are the key properties of methyl N'-[(4R)-7-[2-(trifluoromethyl)-4-pyridinyl]-7-azatricyclo[3.3.0.01,3]octan-4-yl]carbamimidothioate?
methyl N'-[(4R)-7-[2-(trifluoromethyl)-4-pyridinyl]-7-azatricyclo[3.3.0.01,3]octan-4-yl]carbamimidothioate has a molecular weight of 342.39 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[(4R)-7-[2-(trifluoromethyl)-4-pyridinyl]-7-azatricyclo[3.3.0.01,3]octan-4-yl]carbamimidothioate is sourced from PubChem (CID 162607910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).