N-[4-chloro-3-(2-chloroprop-2-enoxy)phenyl]-2-methylfuran-3-carbothioamide

C15H13Cl2NO2S — CID 3002226

IUPACN-[4-chloro-3-(2-chloroprop-2-enoxy)phenyl]-2-methylfuran-3-carbothioamide
SMILESC=C(Cl)COc1cc(NC(=S)c2ccoc2C)ccc1Cl
InChIInChI=1S/C15H13Cl2NO2S/c1-9(16)8-20-14-7-11(3-4-13(14)17)18-15(21)12-5-6-19-10(12)2/h3-7H,1,8H2,2H3,(H,18,21)
InChIKeyKQUZOQWEEBUSAZ-UHFFFAOYSA-N
MW342.25 g/mol
LogP5.16
Rot. Bonds5

About N-[4-chloro-3-(2-chloroprop-2-enoxy)phenyl]-2-methylfuran-3-carbothioamide

N-[4-chloro-3-(2-chloroprop-2-enoxy)phenyl]-2-methylfuran-3-carbothioamide (PubChem CID 3002226) has the molecular formula C15H13Cl2NO2S and a molecular weight of 342.25 g/mol. Its IUPAC name is N-[4-chloro-3-(2-chloroprop-2-enoxy)phenyl]-2-methylfuran-3-carbothioamide.

Molecular Properties

Compound NameN-[4-chloro-3-(2-chloroprop-2-enoxy)phenyl]-2-methylfuran-3-carbothioamide
PubChem CID3002226
Molecular FormulaC15H13Cl2NO2S
Molecular Weight342.25 g/mol
Exact Mass341.00
IUPAC NameN-[4-chloro-3-(2-chloroprop-2-enoxy)phenyl]-2-methylfuran-3-carbothioamide
SMILESC=C(Cl)COc1cc(NC(=S)c2ccoc2C)ccc1Cl
InChIInChI=1S/C15H13Cl2NO2S/c1-9(16)8-20-14-7-11(3-4-13(14)17)18-15(21)12-5-6-19-10(12)2/h3-7H,1,8H2,2H3,(H,18,21)
InChIKeyKQUZOQWEEBUSAZ-UHFFFAOYSA-N
XLogP5.16
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.25
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[4-chloro-3-(2-chloroprop-2-enoxy)phenyl]-2-methylfuran-3-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(2-chloroprop-2-enoxy)phenyl]-2-methylfuran-3-carbothioamide?
The IUPAC name of N-[4-chloro-3-(2-chloroprop-2-enoxy)phenyl]-2-methylfuran-3-carbothioamide (CID 3002226) is N-[4-chloro-3-(2-chloroprop-2-enoxy)phenyl]-2-methylfuran-3-carbothioamide.
What is the SMILES notation for N-[4-chloro-3-(2-chloroprop-2-enoxy)phenyl]-2-methylfuran-3-carbothioamide?
The canonical SMILES for N-[4-chloro-3-(2-chloroprop-2-enoxy)phenyl]-2-methylfuran-3-carbothioamide is C=C(Cl)COc1cc(NC(=S)c2ccoc2C)ccc1Cl.
What is the InChIKey of N-[4-chloro-3-(2-chloroprop-2-enoxy)phenyl]-2-methylfuran-3-carbothioamide?
The InChIKey is KQUZOQWEEBUSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO2S/c1-9(16)8-20-14-7-11(3-4-13(14)17)18-15(21)12-5-6-19-10(12)2/h3-7H,1,8H2,2H3,(H,18,21).
What are the key properties of N-[4-chloro-3-(2-chloroprop-2-enoxy)phenyl]-2-methylfuran-3-carbothioamide?
N-[4-chloro-3-(2-chloroprop-2-enoxy)phenyl]-2-methylfuran-3-carbothioamide has a molecular weight of 342.25 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(2-chloroprop-2-enoxy)phenyl]-2-methylfuran-3-carbothioamide is sourced from PubChem (CID 3002226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).