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

C16H17NO3S — CID 3000889

IUPACN-(4-methoxy-3-prop-2-enoxyphenyl)-2-methylfuran-3-carbothioamide
SMILESC=CCOc1cc(NC(=S)c2ccoc2C)ccc1OC
InChIInChI=1S/C16H17NO3S/c1-4-8-20-15-10-12(5-6-14(15)18-3)17-16(21)13-7-9-19-11(13)2/h4-7,9-10H,1,8H2,2-3H3,(H,17,21)
InChIKeyMEAQEWKWEUTTNV-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.95
Rot. Bonds6

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

N-(4-methoxy-3-prop-2-enoxyphenyl)-2-methylfuran-3-carbothioamide (PubChem CID 3000889) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is N-(4-methoxy-3-prop-2-enoxyphenyl)-2-methylfuran-3-carbothioamide.

Molecular Properties

Compound NameN-(4-methoxy-3-prop-2-enoxyphenyl)-2-methylfuran-3-carbothioamide
PubChem CID3000889
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC NameN-(4-methoxy-3-prop-2-enoxyphenyl)-2-methylfuran-3-carbothioamide
SMILESC=CCOc1cc(NC(=S)c2ccoc2C)ccc1OC
InChIInChI=1S/C16H17NO3S/c1-4-8-20-15-10-12(5-6-14(15)18-3)17-16(21)13-7-9-19-11(13)2/h4-7,9-10H,1,8H2,2-3H3,(H,17,21)
InChIKeyMEAQEWKWEUTTNV-UHFFFAOYSA-N
XLogP3.95
TPSA43.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.95
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)-2-methylfuran-3-carbothioamide?
The IUPAC name of N-(4-methoxy-3-prop-2-enoxyphenyl)-2-methylfuran-3-carbothioamide (CID 3000889) is N-(4-methoxy-3-prop-2-enoxyphenyl)-2-methylfuran-3-carbothioamide.
What is the SMILES notation for N-(4-methoxy-3-prop-2-enoxyphenyl)-2-methylfuran-3-carbothioamide?
The canonical SMILES for N-(4-methoxy-3-prop-2-enoxyphenyl)-2-methylfuran-3-carbothioamide is C=CCOc1cc(NC(=S)c2ccoc2C)ccc1OC.
What is the InChIKey of N-(4-methoxy-3-prop-2-enoxyphenyl)-2-methylfuran-3-carbothioamide?
The InChIKey is MEAQEWKWEUTTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-4-8-20-15-10-12(5-6-14(15)18-3)17-16(21)13-7-9-19-11(13)2/h4-7,9-10H,1,8H2,2-3H3,(H,17,21).
What are the key properties of N-(4-methoxy-3-prop-2-enoxyphenyl)-2-methylfuran-3-carbothioamide?
N-(4-methoxy-3-prop-2-enoxyphenyl)-2-methylfuran-3-carbothioamide has a molecular weight of 303.38 g/mol, XLogP of 3.95, 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)-2-methylfuran-3-carbothioamide is sourced from PubChem (CID 3000889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).