N-(4-cyano-3-prop-2-enoxyphenyl)-3-methylthiophene-2-carbothioamide

C16H14N2OS2 — CID 3000943

IUPACN-(4-cyano-3-prop-2-enoxyphenyl)-3-methylthiophene-2-carbothioamide
SMILESC=CCOc1cc(NC(=S)c2sccc2C)ccc1C#N
InChIInChI=1S/C16H14N2OS2/c1-3-7-19-14-9-13(5-4-12(14)10-17)18-16(20)15-11(2)6-8-21-15/h3-6,8-9H,1,7H2,2H3,(H,18,20)
InChIKeyXGEAISXURPEFEV-UHFFFAOYSA-N
MW314.44 g/mol
LogP4.28
Rot. Bonds5

About N-(4-cyano-3-prop-2-enoxyphenyl)-3-methylthiophene-2-carbothioamide

N-(4-cyano-3-prop-2-enoxyphenyl)-3-methylthiophene-2-carbothioamide (PubChem CID 3000943) has the molecular formula C16H14N2OS2 and a molecular weight of 314.44 g/mol. Its IUPAC name is N-(4-cyano-3-prop-2-enoxyphenyl)-3-methylthiophene-2-carbothioamide.

Molecular Properties

Compound NameN-(4-cyano-3-prop-2-enoxyphenyl)-3-methylthiophene-2-carbothioamide
PubChem CID3000943
Molecular FormulaC16H14N2OS2
Molecular Weight314.44 g/mol
Exact Mass314.05
IUPAC NameN-(4-cyano-3-prop-2-enoxyphenyl)-3-methylthiophene-2-carbothioamide
SMILESC=CCOc1cc(NC(=S)c2sccc2C)ccc1C#N
InChIInChI=1S/C16H14N2OS2/c1-3-7-19-14-9-13(5-4-12(14)10-17)18-16(20)15-11(2)6-8-21-15/h3-6,8-9H,1,7H2,2H3,(H,18,20)
InChIKeyXGEAISXURPEFEV-UHFFFAOYSA-N
XLogP4.28
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-cyano-3-prop-2-enoxyphenyl)-3-methylthiophene-2-carbothioamide?
The IUPAC name of N-(4-cyano-3-prop-2-enoxyphenyl)-3-methylthiophene-2-carbothioamide (CID 3000943) is N-(4-cyano-3-prop-2-enoxyphenyl)-3-methylthiophene-2-carbothioamide.
What is the SMILES notation for N-(4-cyano-3-prop-2-enoxyphenyl)-3-methylthiophene-2-carbothioamide?
The canonical SMILES for N-(4-cyano-3-prop-2-enoxyphenyl)-3-methylthiophene-2-carbothioamide is C=CCOc1cc(NC(=S)c2sccc2C)ccc1C#N.
What is the InChIKey of N-(4-cyano-3-prop-2-enoxyphenyl)-3-methylthiophene-2-carbothioamide?
The InChIKey is XGEAISXURPEFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS2/c1-3-7-19-14-9-13(5-4-12(14)10-17)18-16(20)15-11(2)6-8-21-15/h3-6,8-9H,1,7H2,2H3,(H,18,20).
What are the key properties of N-(4-cyano-3-prop-2-enoxyphenyl)-3-methylthiophene-2-carbothioamide?
N-(4-cyano-3-prop-2-enoxyphenyl)-3-methylthiophene-2-carbothioamide has a molecular weight of 314.44 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-3-prop-2-enoxyphenyl)-3-methylthiophene-2-carbothioamide is sourced from PubChem (CID 3000943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).