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

C17H18ClNO2S — CID 3000926

IUPACN-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-2-methylfuran-3-carbothioamide
SMILESCC(C)=CCOc1cc(NC(=S)c2ccoc2C)ccc1Cl
InChIInChI=1S/C17H18ClNO2S/c1-11(2)6-8-21-16-10-13(4-5-15(16)18)19-17(22)14-7-9-20-12(14)3/h4-7,9-10H,8H2,1-3H3,(H,19,22)
InChIKeyYZHIXLCGPOTQNB-UHFFFAOYSA-N
MW335.86 g/mol
LogP5.37
Rot. Bonds5

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

N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-2-methylfuran-3-carbothioamide (PubChem CID 3000926) has the molecular formula C17H18ClNO2S and a molecular weight of 335.86 g/mol. Its IUPAC name is N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-2-methylfuran-3-carbothioamide.

Molecular Properties

Compound NameN-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-2-methylfuran-3-carbothioamide
PubChem CID3000926
Molecular FormulaC17H18ClNO2S
Molecular Weight335.86 g/mol
Exact Mass335.07
IUPAC NameN-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-2-methylfuran-3-carbothioamide
SMILESCC(C)=CCOc1cc(NC(=S)c2ccoc2C)ccc1Cl
InChIInChI=1S/C17H18ClNO2S/c1-11(2)6-8-21-16-10-13(4-5-15(16)18)19-17(22)14-7-9-20-12(14)3/h4-7,9-10H,8H2,1-3H3,(H,19,22)
InChIKeyYZHIXLCGPOTQNB-UHFFFAOYSA-N
XLogP5.37
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.86
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-2-methylfuran-3-carbothioamide?
The IUPAC name of N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-2-methylfuran-3-carbothioamide (CID 3000926) is N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-2-methylfuran-3-carbothioamide.
What is the SMILES notation for N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-2-methylfuran-3-carbothioamide?
The canonical SMILES for N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-2-methylfuran-3-carbothioamide is CC(C)=CCOc1cc(NC(=S)c2ccoc2C)ccc1Cl.
What is the InChIKey of N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-2-methylfuran-3-carbothioamide?
The InChIKey is YZHIXLCGPOTQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2S/c1-11(2)6-8-21-16-10-13(4-5-15(16)18)19-17(22)14-7-9-20-12(14)3/h4-7,9-10H,8H2,1-3H3,(H,19,22).
What are the key properties of N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-2-methylfuran-3-carbothioamide?
N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-2-methylfuran-3-carbothioamide has a molecular weight of 335.86 g/mol, XLogP of 5.37, 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-(3-methylbut-2-enoxy)phenyl]-2-methylfuran-3-carbothioamide is sourced from PubChem (CID 3000926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).