methyl N'-[3-(2-fluorophenyl)-3-methyliminoprop-1-en-2-yl]-N,N-dimethylcarbamimidothioate

C14H18FN3S — CID 146283480

IUPACmethyl N'-[3-(2-fluorophenyl)-3-methyliminoprop-1-en-2-yl]-N,N-dimethylcarbamimidothioate
SMILESC=C(/N=C(\SC)N(C)C)/C(=N\C)c1ccccc1F
InChIInChI=1S/C14H18FN3S/c1-10(17-14(19-5)18(3)4)13(16-2)11-8-6-7-9-12(11)15/h6-9H,1H2,2-5H3/b16-13+,17-14-
InChIKeyBVBRCPDUZLITDI-RUFHZZRQSA-N
MW279.38 g/mol
LogP3.04
Rot. Bonds3

About methyl N'-[3-(2-fluorophenyl)-3-methyliminoprop-1-en-2-yl]-N,N-dimethylcarbamimidothioate

methyl N'-[3-(2-fluorophenyl)-3-methyliminoprop-1-en-2-yl]-N,N-dimethylcarbamimidothioate (PubChem CID 146283480) has the molecular formula C14H18FN3S and a molecular weight of 279.38 g/mol. Its IUPAC name is methyl N'-[3-(2-fluorophenyl)-3-methyliminoprop-1-en-2-yl]-N,N-dimethylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[3-(2-fluorophenyl)-3-methyliminoprop-1-en-2-yl]-N,N-dimethylcarbamimidothioate
PubChem CID146283480
Molecular FormulaC14H18FN3S
Molecular Weight279.38 g/mol
Exact Mass279.12
IUPAC Namemethyl N'-[3-(2-fluorophenyl)-3-methyliminoprop-1-en-2-yl]-N,N-dimethylcarbamimidothioate
SMILESC=C(/N=C(\SC)N(C)C)/C(=N\C)c1ccccc1F
InChIInChI=1S/C14H18FN3S/c1-10(17-14(19-5)18(3)4)13(16-2)11-8-6-7-9-12(11)15/h6-9H,1H2,2-5H3/b16-13+,17-14-
InChIKeyBVBRCPDUZLITDI-RUFHZZRQSA-N
XLogP3.04
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.04
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl N'-[3-(2-fluorophenyl)-3-methyliminoprop-1-en-2-yl]-N,N-dimethylcarbamimidothioate?
The IUPAC name of methyl N'-[3-(2-fluorophenyl)-3-methyliminoprop-1-en-2-yl]-N,N-dimethylcarbamimidothioate (CID 146283480) is methyl N'-[3-(2-fluorophenyl)-3-methyliminoprop-1-en-2-yl]-N,N-dimethylcarbamimidothioate.
What is the SMILES notation for methyl N'-[3-(2-fluorophenyl)-3-methyliminoprop-1-en-2-yl]-N,N-dimethylcarbamimidothioate?
The canonical SMILES for methyl N'-[3-(2-fluorophenyl)-3-methyliminoprop-1-en-2-yl]-N,N-dimethylcarbamimidothioate is C=C(/N=C(\SC)N(C)C)/C(=N\C)c1ccccc1F.
What is the InChIKey of methyl N'-[3-(2-fluorophenyl)-3-methyliminoprop-1-en-2-yl]-N,N-dimethylcarbamimidothioate?
The InChIKey is BVBRCPDUZLITDI-RUFHZZRQSA-N. The full InChI is InChI=1S/C14H18FN3S/c1-10(17-14(19-5)18(3)4)13(16-2)11-8-6-7-9-12(11)15/h6-9H,1H2,2-5H3/b16-13+,17-14-.
What are the key properties of methyl N'-[3-(2-fluorophenyl)-3-methyliminoprop-1-en-2-yl]-N,N-dimethylcarbamimidothioate?
methyl N'-[3-(2-fluorophenyl)-3-methyliminoprop-1-en-2-yl]-N,N-dimethylcarbamimidothioate has a molecular weight of 279.38 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[3-(2-fluorophenyl)-3-methyliminoprop-1-en-2-yl]-N,N-dimethylcarbamimidothioate is sourced from PubChem (CID 146283480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).