[2-[4-(2-fluorophenyl)phenyl]-2-iminoethyl] N'-methylcarbamimidothioate

C16H16FN3S — CID 88999045

IUPAC[2-[4-(2-fluorophenyl)phenyl]-2-iminoethyl] N'-methylcarbamimidothioate
SMILES[H]/N=C(\CS/C(N)=N/C)c1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C16H16FN3S/c1-20-16(19)21-10-15(18)12-8-6-11(7-9-12)13-4-2-3-5-14(13)17/h2-9,18H,10H2,1H3,(H2,19,20)/b18-15+
InChIKeyDDOSDOUONIHGBO-OBGWFSINSA-N
MW301.39 g/mol
LogP3.54
Rot. Bonds4

About [2-[4-(2-fluorophenyl)phenyl]-2-iminoethyl] N'-methylcarbamimidothioate

[2-[4-(2-fluorophenyl)phenyl]-2-iminoethyl] N'-methylcarbamimidothioate (PubChem CID 88999045) has the molecular formula C16H16FN3S and a molecular weight of 301.39 g/mol. Its IUPAC name is [2-[4-(2-fluorophenyl)phenyl]-2-iminoethyl] N'-methylcarbamimidothioate.

Molecular Properties

Compound Name[2-[4-(2-fluorophenyl)phenyl]-2-iminoethyl] N'-methylcarbamimidothioate
PubChem CID88999045
Molecular FormulaC16H16FN3S
Molecular Weight301.39 g/mol
Exact Mass301.10
IUPAC Name[2-[4-(2-fluorophenyl)phenyl]-2-iminoethyl] N'-methylcarbamimidothioate
SMILES[H]/N=C(\CS/C(N)=N/C)c1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C16H16FN3S/c1-20-16(19)21-10-15(18)12-8-6-11(7-9-12)13-4-2-3-5-14(13)17/h2-9,18H,10H2,1H3,(H2,19,20)/b18-15+
InChIKeyDDOSDOUONIHGBO-OBGWFSINSA-N
XLogP3.54
TPSA62.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.54
H-Bond Donors ≤ 52
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 [2-[4-(2-fluorophenyl)phenyl]-2-iminoethyl] N'-methylcarbamimidothioate?
The IUPAC name of [2-[4-(2-fluorophenyl)phenyl]-2-iminoethyl] N'-methylcarbamimidothioate (CID 88999045) is [2-[4-(2-fluorophenyl)phenyl]-2-iminoethyl] N'-methylcarbamimidothioate.
What is the SMILES notation for [2-[4-(2-fluorophenyl)phenyl]-2-iminoethyl] N'-methylcarbamimidothioate?
The canonical SMILES for [2-[4-(2-fluorophenyl)phenyl]-2-iminoethyl] N'-methylcarbamimidothioate is [H]/N=C(\CS/C(N)=N/C)c1ccc(-c2ccccc2F)cc1.
What is the InChIKey of [2-[4-(2-fluorophenyl)phenyl]-2-iminoethyl] N'-methylcarbamimidothioate?
The InChIKey is DDOSDOUONIHGBO-OBGWFSINSA-N. The full InChI is InChI=1S/C16H16FN3S/c1-20-16(19)21-10-15(18)12-8-6-11(7-9-12)13-4-2-3-5-14(13)17/h2-9,18H,10H2,1H3,(H2,19,20)/b18-15+.
What are the key properties of [2-[4-(2-fluorophenyl)phenyl]-2-iminoethyl] N'-methylcarbamimidothioate?
[2-[4-(2-fluorophenyl)phenyl]-2-iminoethyl] N'-methylcarbamimidothioate has a molecular weight of 301.39 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-fluorophenyl)phenyl]-2-iminoethyl] N'-methylcarbamimidothioate is sourced from PubChem (CID 88999045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).