N-cyano-2-(4,5-difluoro-2-methylphenyl)ethanethioamide

C10H8F2N2S — CID 159377153

IUPACN-cyano-2-(4,5-difluoro-2-methylphenyl)ethanethioamide
SMILESCc1cc(F)c(F)cc1CC(=S)NC#N
InChIInChI=1S/C10H8F2N2S/c1-6-2-8(11)9(12)3-7(6)4-10(15)14-5-13/h2-3H,4H2,1H3,(H,14,15)
InChIKeyLKLRESSLVPYEBI-UHFFFAOYSA-N
MW226.25 g/mol
LogP2.21
Rot. Bonds2

About N-cyano-2-(4,5-difluoro-2-methylphenyl)ethanethioamide

N-cyano-2-(4,5-difluoro-2-methylphenyl)ethanethioamide (PubChem CID 159377153) has the molecular formula C10H8F2N2S and a molecular weight of 226.25 g/mol. Its IUPAC name is N-cyano-2-(4,5-difluoro-2-methylphenyl)ethanethioamide.

Molecular Properties

Compound NameN-cyano-2-(4,5-difluoro-2-methylphenyl)ethanethioamide
PubChem CID159377153
Molecular FormulaC10H8F2N2S
Molecular Weight226.25 g/mol
Exact Mass226.04
IUPAC NameN-cyano-2-(4,5-difluoro-2-methylphenyl)ethanethioamide
SMILESCc1cc(F)c(F)cc1CC(=S)NC#N
InChIInChI=1S/C10H8F2N2S/c1-6-2-8(11)9(12)3-7(6)4-10(15)14-5-13/h2-3H,4H2,1H3,(H,14,15)
InChIKeyLKLRESSLVPYEBI-UHFFFAOYSA-N
XLogP2.21
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyano-2-(4,5-difluoro-2-methylphenyl)ethanethioamide?
The IUPAC name of N-cyano-2-(4,5-difluoro-2-methylphenyl)ethanethioamide (CID 159377153) is N-cyano-2-(4,5-difluoro-2-methylphenyl)ethanethioamide.
What is the SMILES notation for N-cyano-2-(4,5-difluoro-2-methylphenyl)ethanethioamide?
The canonical SMILES for N-cyano-2-(4,5-difluoro-2-methylphenyl)ethanethioamide is Cc1cc(F)c(F)cc1CC(=S)NC#N.
What is the InChIKey of N-cyano-2-(4,5-difluoro-2-methylphenyl)ethanethioamide?
The InChIKey is LKLRESSLVPYEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N2S/c1-6-2-8(11)9(12)3-7(6)4-10(15)14-5-13/h2-3H,4H2,1H3,(H,14,15).
What are the key properties of N-cyano-2-(4,5-difluoro-2-methylphenyl)ethanethioamide?
N-cyano-2-(4,5-difluoro-2-methylphenyl)ethanethioamide has a molecular weight of 226.25 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-2-(4,5-difluoro-2-methylphenyl)ethanethioamide is sourced from PubChem (CID 159377153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).