2-[(5-chloro-2-fluorophenyl)methyl-methylamino]ethanethioamide

C10H12ClFN2S — CID 103046586

IUPAC2-[(5-chloro-2-fluorophenyl)methyl-methylamino]ethanethioamide
SMILESCN(CC(N)=S)Cc1cc(Cl)ccc1F
InChIInChI=1S/C10H12ClFN2S/c1-14(6-10(13)15)5-7-4-8(11)2-3-9(7)12/h2-4H,5-6H2,1H3,(H2,13,15)
InChIKeyVYVQLQXWTUVQMY-UHFFFAOYSA-N
MW246.74 g/mol
LogP2.20
Rot. Bonds4

About 2-[(5-chloro-2-fluorophenyl)methyl-methylamino]ethanethioamide

2-[(5-chloro-2-fluorophenyl)methyl-methylamino]ethanethioamide (PubChem CID 103046586) has the molecular formula C10H12ClFN2S and a molecular weight of 246.74 g/mol. Its IUPAC name is 2-[(5-chloro-2-fluorophenyl)methyl-methylamino]ethanethioamide.

Molecular Properties

Compound Name2-[(5-chloro-2-fluorophenyl)methyl-methylamino]ethanethioamide
PubChem CID103046586
Molecular FormulaC10H12ClFN2S
Molecular Weight246.74 g/mol
Exact Mass246.04
IUPAC Name2-[(5-chloro-2-fluorophenyl)methyl-methylamino]ethanethioamide
SMILESCN(CC(N)=S)Cc1cc(Cl)ccc1F
InChIInChI=1S/C10H12ClFN2S/c1-14(6-10(13)15)5-7-4-8(11)2-3-9(7)12/h2-4H,5-6H2,1H3,(H2,13,15)
InChIKeyVYVQLQXWTUVQMY-UHFFFAOYSA-N
XLogP2.20
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.74
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-fluorophenyl)methyl-methylamino]ethanethioamide?
The IUPAC name of 2-[(5-chloro-2-fluorophenyl)methyl-methylamino]ethanethioamide (CID 103046586) is 2-[(5-chloro-2-fluorophenyl)methyl-methylamino]ethanethioamide.
What is the SMILES notation for 2-[(5-chloro-2-fluorophenyl)methyl-methylamino]ethanethioamide?
The canonical SMILES for 2-[(5-chloro-2-fluorophenyl)methyl-methylamino]ethanethioamide is CN(CC(N)=S)Cc1cc(Cl)ccc1F.
What is the InChIKey of 2-[(5-chloro-2-fluorophenyl)methyl-methylamino]ethanethioamide?
The InChIKey is VYVQLQXWTUVQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClFN2S/c1-14(6-10(13)15)5-7-4-8(11)2-3-9(7)12/h2-4H,5-6H2,1H3,(H2,13,15).
What are the key properties of 2-[(5-chloro-2-fluorophenyl)methyl-methylamino]ethanethioamide?
2-[(5-chloro-2-fluorophenyl)methyl-methylamino]ethanethioamide has a molecular weight of 246.74 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-fluorophenyl)methyl-methylamino]ethanethioamide is sourced from PubChem (CID 103046586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).