1-(2,4-dimethoxyphenyl)-3-(furan-2-ylmethyl)thiourea

C14H16N2O3S — CID 799853

IUPAC1-(2,4-dimethoxyphenyl)-3-(furan-2-ylmethyl)thiourea
SMILESCOc1ccc(NC(=S)NCc2ccco2)c(OC)c1
InChIInChI=1S/C14H16N2O3S/c1-17-10-5-6-12(13(8-10)18-2)16-14(20)15-9-11-4-3-7-19-11/h3-8H,9H2,1-2H3,(H2,15,16,20)
InChIKeyJOKHEFGYMPDCEN-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.78
Rot. Bonds5

About 1-(2,4-dimethoxyphenyl)-3-(furan-2-ylmethyl)thiourea

1-(2,4-dimethoxyphenyl)-3-(furan-2-ylmethyl)thiourea (PubChem CID 799853) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-3-(furan-2-ylmethyl)thiourea
PubChem CID799853
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name1-(2,4-dimethoxyphenyl)-3-(furan-2-ylmethyl)thiourea
SMILESCOc1ccc(NC(=S)NCc2ccco2)c(OC)c1
InChIInChI=1S/C14H16N2O3S/c1-17-10-5-6-12(13(8-10)18-2)16-14(20)15-9-11-4-3-7-19-11/h3-8H,9H2,1-2H3,(H2,15,16,20)
InChIKeyJOKHEFGYMPDCEN-UHFFFAOYSA-N
XLogP2.78
TPSA55.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-(furan-2-ylmethyl)thiourea (CID 799853) is 1-(2,4-dimethoxyphenyl)-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-(furan-2-ylmethyl)thiourea is COc1ccc(NC(=S)NCc2ccco2)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-3-(furan-2-ylmethyl)thiourea?
The InChIKey is JOKHEFGYMPDCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-17-10-5-6-12(13(8-10)18-2)16-14(20)15-9-11-4-3-7-19-11/h3-8H,9H2,1-2H3,(H2,15,16,20).
What are the key properties of 1-(2,4-dimethoxyphenyl)-3-(furan-2-ylmethyl)thiourea?
1-(2,4-dimethoxyphenyl)-3-(furan-2-ylmethyl)thiourea has a molecular weight of 292.36 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 799853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).