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

C16H17NO2S2 — CID 3000946

IUPACN-(4-methoxy-3-prop-2-enoxyphenyl)-3-methylthiophene-2-carbothioamide
SMILESC=CCOc1cc(NC(=S)c2sccc2C)ccc1OC
InChIInChI=1S/C16H17NO2S2/c1-4-8-19-14-10-12(5-6-13(14)18-3)17-16(20)15-11(2)7-9-21-15/h4-7,9-10H,1,8H2,2-3H3,(H,17,20)
InChIKeyDUOPCTSSOMLOHE-UHFFFAOYSA-N
MW319.45 g/mol
LogP4.42
Rot. Bonds6

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

N-(4-methoxy-3-prop-2-enoxyphenyl)-3-methylthiophene-2-carbothioamide (PubChem CID 3000946) has the molecular formula C16H17NO2S2 and a molecular weight of 319.45 g/mol. Its IUPAC name is N-(4-methoxy-3-prop-2-enoxyphenyl)-3-methylthiophene-2-carbothioamide.

Molecular Properties

Compound NameN-(4-methoxy-3-prop-2-enoxyphenyl)-3-methylthiophene-2-carbothioamide
PubChem CID3000946
Molecular FormulaC16H17NO2S2
Molecular Weight319.45 g/mol
Exact Mass319.07
IUPAC NameN-(4-methoxy-3-prop-2-enoxyphenyl)-3-methylthiophene-2-carbothioamide
SMILESC=CCOc1cc(NC(=S)c2sccc2C)ccc1OC
InChIInChI=1S/C16H17NO2S2/c1-4-8-19-14-10-12(5-6-13(14)18-3)17-16(20)15-11(2)7-9-21-15/h4-7,9-10H,1,8H2,2-3H3,(H,17,20)
InChIKeyDUOPCTSSOMLOHE-UHFFFAOYSA-N
XLogP4.42
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.42
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-methoxy-3-prop-2-enoxyphenyl)-3-methylthiophene-2-carbothioamide?
The IUPAC name of N-(4-methoxy-3-prop-2-enoxyphenyl)-3-methylthiophene-2-carbothioamide (CID 3000946) is N-(4-methoxy-3-prop-2-enoxyphenyl)-3-methylthiophene-2-carbothioamide.
What is the SMILES notation for N-(4-methoxy-3-prop-2-enoxyphenyl)-3-methylthiophene-2-carbothioamide?
The canonical SMILES for N-(4-methoxy-3-prop-2-enoxyphenyl)-3-methylthiophene-2-carbothioamide is C=CCOc1cc(NC(=S)c2sccc2C)ccc1OC.
What is the InChIKey of N-(4-methoxy-3-prop-2-enoxyphenyl)-3-methylthiophene-2-carbothioamide?
The InChIKey is DUOPCTSSOMLOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S2/c1-4-8-19-14-10-12(5-6-13(14)18-3)17-16(20)15-11(2)7-9-21-15/h4-7,9-10H,1,8H2,2-3H3,(H,17,20).
What are the key properties of N-(4-methoxy-3-prop-2-enoxyphenyl)-3-methylthiophene-2-carbothioamide?
N-(4-methoxy-3-prop-2-enoxyphenyl)-3-methylthiophene-2-carbothioamide has a molecular weight of 319.45 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-3-prop-2-enoxyphenyl)-3-methylthiophene-2-carbothioamide is sourced from PubChem (CID 3000946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).