N-(3-chloro-4-fluorophenyl)-2-(furan-2-ylmethylamino)-2-sulfanylideneacetamide

C13H10ClFN2O2S — CID 670594

IUPACN-(3-chloro-4-fluorophenyl)-2-(furan-2-ylmethylamino)-2-sulfanylideneacetamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)C(=S)NCc1ccco1
InChIInChI=1S/C13H10ClFN2O2S/c14-10-6-8(3-4-11(10)15)17-12(18)13(20)16-7-9-2-1-5-19-9/h1-6H,7H2,(H,16,20)(H,17,18)
InChIKeyXTPIZABMHIBQCA-UHFFFAOYSA-N
MW312.75 g/mol
LogP3.13
Rot. Bonds3

About N-(3-chloro-4-fluorophenyl)-2-(furan-2-ylmethylamino)-2-sulfanylideneacetamide

N-(3-chloro-4-fluorophenyl)-2-(furan-2-ylmethylamino)-2-sulfanylideneacetamide (PubChem CID 670594) has the molecular formula C13H10ClFN2O2S and a molecular weight of 312.75 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-(furan-2-ylmethylamino)-2-sulfanylideneacetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-(furan-2-ylmethylamino)-2-sulfanylideneacetamide
PubChem CID670594
Molecular FormulaC13H10ClFN2O2S
Molecular Weight312.75 g/mol
Exact Mass312.01
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-(furan-2-ylmethylamino)-2-sulfanylideneacetamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)C(=S)NCc1ccco1
InChIInChI=1S/C13H10ClFN2O2S/c14-10-6-8(3-4-11(10)15)17-12(18)13(20)16-7-9-2-1-5-19-9/h1-6H,7H2,(H,16,20)(H,17,18)
InChIKeyXTPIZABMHIBQCA-UHFFFAOYSA-N
XLogP3.13
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-(3-chloro-4-fluorophenyl)-2-(furan-2-ylmethylamino)-2-sulfanylideneacetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(furan-2-ylmethylamino)-2-sulfanylideneacetamide (CID 670594) is N-(3-chloro-4-fluorophenyl)-2-(furan-2-ylmethylamino)-2-sulfanylideneacetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-(furan-2-ylmethylamino)-2-sulfanylideneacetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-(furan-2-ylmethylamino)-2-sulfanylideneacetamide is O=C(Nc1ccc(F)c(Cl)c1)C(=S)NCc1ccco1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-(furan-2-ylmethylamino)-2-sulfanylideneacetamide?
The InChIKey is XTPIZABMHIBQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O2S/c14-10-6-8(3-4-11(10)15)17-12(18)13(20)16-7-9-2-1-5-19-9/h1-6H,7H2,(H,16,20)(H,17,18).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-(furan-2-ylmethylamino)-2-sulfanylideneacetamide?
N-(3-chloro-4-fluorophenyl)-2-(furan-2-ylmethylamino)-2-sulfanylideneacetamide has a molecular weight of 312.75 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-(furan-2-ylmethylamino)-2-sulfanylideneacetamide is sourced from PubChem (CID 670594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).