methyl (NE)-N-(dimethylaminomethylidene)-N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate

C13H17FN4S — CID 20849516

IUPACmethyl (NE)-N-(dimethylaminomethylidene)-N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate
SMILESCSC(=N\N=C(\C)c1ccc(F)cc1)/N=C/N(C)C
InChIInChI=1S/C13H17FN4S/c1-10(11-5-7-12(14)8-6-11)16-17-13(19-4)15-9-18(2)3/h5-9H,1-4H3/b15-9+,16-10-,17-13-
InChIKeyGDVNIPHACADQSW-ARKGAHSXSA-N
MW280.37 g/mol
LogP2.86
Rot. Bonds3

About methyl (NE)-N-(dimethylaminomethylidene)-N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate

methyl (NE)-N-(dimethylaminomethylidene)-N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate (PubChem CID 20849516) has the molecular formula C13H17FN4S and a molecular weight of 280.37 g/mol. Its IUPAC name is methyl (NE)-N-(dimethylaminomethylidene)-N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate.

Molecular Properties

Compound Namemethyl (NE)-N-(dimethylaminomethylidene)-N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate
PubChem CID20849516
Molecular FormulaC13H17FN4S
Molecular Weight280.37 g/mol
Exact Mass280.12
IUPAC Namemethyl (NE)-N-(dimethylaminomethylidene)-N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate
SMILESCSC(=N\N=C(\C)c1ccc(F)cc1)/N=C/N(C)C
InChIInChI=1S/C13H17FN4S/c1-10(11-5-7-12(14)8-6-11)16-17-13(19-4)15-9-18(2)3/h5-9H,1-4H3/b15-9+,16-10-,17-13-
InChIKeyGDVNIPHACADQSW-ARKGAHSXSA-N
XLogP2.86
TPSA40.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl N-(dimethylaminomethylidene)-N'-[1-(4-fluorophenyl)ethylideneamino]carbamimidothioate
CID 2798973
methyl N-(dimethylaminomethylidene)-N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate
CID 97295484
Methyl N'-((E)-1-(4-fluorophenyl)ethylidene)hydrazonothiocarbamate
CID 9583038
methyl N'-[(E)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate
CID 9613865
methyl N'-[3-(2-fluorophenyl)-3-methyliminoprop-1-en-2-yl]-N,N-dimethylcarbamimidothioate
CID 146283480
methyl (NE)-N'-[(E)-1-(4-bromophenyl)ethylideneamino]-N-(dimethylaminomethylidene)carbamimidothioate
CID 9555631
methyl N'-[1-(4-fluorophenyl)ethylideneamino]carbamimidothioate
CID 585933
methyl N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate
CID 5372271
methyl (NE)-N-(dimethylaminomethylidene)-N'-[(E)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate
CID 9583044
methyl (NE)-N'-amino-N-[1-(4-fluorophenyl)ethylidene]carbamimidothioate
CID 22301907
methyl N'-[1-(4-fluorophenyl)ethylideneamino]carbamimidothioate
CID 91970345
N-[1-(2-fluorophenyl)ethylidene]-N'-methylpropanimidamide
CID 143699769

Frequently Asked Questions

What is the IUPAC name of methyl (NE)-N-(dimethylaminomethylidene)-N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate?
The IUPAC name of methyl (NE)-N-(dimethylaminomethylidene)-N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate (CID 20849516) is methyl (NE)-N-(dimethylaminomethylidene)-N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate.
What is the SMILES notation for methyl (NE)-N-(dimethylaminomethylidene)-N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate?
The canonical SMILES for methyl (NE)-N-(dimethylaminomethylidene)-N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate is CSC(=N\N=C(\C)c1ccc(F)cc1)/N=C/N(C)C.
What is the InChIKey of methyl (NE)-N-(dimethylaminomethylidene)-N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate?
The InChIKey is GDVNIPHACADQSW-ARKGAHSXSA-N. The full InChI is InChI=1S/C13H17FN4S/c1-10(11-5-7-12(14)8-6-11)16-17-13(19-4)15-9-18(2)3/h5-9H,1-4H3/b15-9+,16-10-,17-13-.
What are the key properties of methyl (NE)-N-(dimethylaminomethylidene)-N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate?
methyl (NE)-N-(dimethylaminomethylidene)-N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate has a molecular weight of 280.37 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (NE)-N-(dimethylaminomethylidene)-N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate is sourced from PubChem (CID 20849516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).