methyl N'-[3,3-bis(4-fluorophenyl)butyl]carbamimidothioate

C18H20F2N2S — CID 19861111

IUPACmethyl N'-[3,3-bis(4-fluorophenyl)butyl]carbamimidothioate
SMILESCS/C(N)=N\CCC(C)(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H20F2N2S/c1-18(11-12-22-17(21)23-2,13-3-7-15(19)8-4-13)14-5-9-16(20)10-6-14/h3-10H,11-12H2,1-2H3,(H2,21,22)
InChIKeyKQTYRQOCDFISOR-UHFFFAOYSA-N
MW334.44 g/mol
LogP4.34
Rot. Bonds5

About methyl N'-[3,3-bis(4-fluorophenyl)butyl]carbamimidothioate

methyl N'-[3,3-bis(4-fluorophenyl)butyl]carbamimidothioate (PubChem CID 19861111) has the molecular formula C18H20F2N2S and a molecular weight of 334.44 g/mol. Its IUPAC name is methyl N'-[3,3-bis(4-fluorophenyl)butyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[3,3-bis(4-fluorophenyl)butyl]carbamimidothioate
PubChem CID19861111
Molecular FormulaC18H20F2N2S
Molecular Weight334.44 g/mol
Exact Mass334.13
IUPAC Namemethyl N'-[3,3-bis(4-fluorophenyl)butyl]carbamimidothioate
SMILESCS/C(N)=N\CCC(C)(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H20F2N2S/c1-18(11-12-22-17(21)23-2,13-3-7-15(19)8-4-13)14-5-9-16(20)10-6-14/h3-10H,11-12H2,1-2H3,(H2,21,22)
InChIKeyKQTYRQOCDFISOR-UHFFFAOYSA-N
XLogP4.34
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[bis(4-fluorophenyl)methyl]imidothiocarbamate
CID 6341940
methyl N'-[3-(4-fluorophenyl)-3-phenylbutyl]carbamimidothioate
CID 19861131
2-[4-(5-Tert-butyl-2-fluoro-3-methylphenyl)butyl]guanidine
CID 90210320
CID 173763296
CID 173763296
methyl N'-benzhydrylcarbamimidothioate
CID 409848
bis(4-fluorophenyl)methyl N'-ethylcarbamimidothioate
CID 8774927
bis(4-fluorophenyl)methyl N'-[(2R)-butan-2-yl]carbamimidothioate
CID 8775047
bis(4-fluorophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate
CID 8775048
bis(4-fluorophenyl)methyl N'-cyclopentylcarbamimidothioate
CID 8775134
bis(4-fluorophenyl)methyl N'-propylcarbamimidothioate
CID 8775374
bis(4-fluorophenyl)methyl N'-(2-phenylethyl)carbamimidothioate
CID 8775420
bis(4-fluorophenyl)methyl N'-(3-methylbutyl)carbamimidothioate
CID 8775898

Frequently Asked Questions

What is the IUPAC name of methyl N'-[3,3-bis(4-fluorophenyl)butyl]carbamimidothioate?
The IUPAC name of methyl N'-[3,3-bis(4-fluorophenyl)butyl]carbamimidothioate (CID 19861111) is methyl N'-[3,3-bis(4-fluorophenyl)butyl]carbamimidothioate.
What is the SMILES notation for methyl N'-[3,3-bis(4-fluorophenyl)butyl]carbamimidothioate?
The canonical SMILES for methyl N'-[3,3-bis(4-fluorophenyl)butyl]carbamimidothioate is CS/C(N)=N\CCC(C)(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of methyl N'-[3,3-bis(4-fluorophenyl)butyl]carbamimidothioate?
The InChIKey is KQTYRQOCDFISOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2S/c1-18(11-12-22-17(21)23-2,13-3-7-15(19)8-4-13)14-5-9-16(20)10-6-14/h3-10H,11-12H2,1-2H3,(H2,21,22).
What are the key properties of methyl N'-[3,3-bis(4-fluorophenyl)butyl]carbamimidothioate?
methyl N'-[3,3-bis(4-fluorophenyl)butyl]carbamimidothioate has a molecular weight of 334.44 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[3,3-bis(4-fluorophenyl)butyl]carbamimidothioate is sourced from PubChem (CID 19861111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).