1-(3,5-dimethoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea

C14H16N2O2S2 — CID 800358

IUPAC1-(3,5-dimethoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea
SMILESCOc1cc(NC(=S)NCc2cccs2)cc(OC)c1
InChIInChI=1S/C14H16N2O2S2/c1-17-11-6-10(7-12(8-11)18-2)16-14(19)15-9-13-4-3-5-20-13/h3-8H,9H2,1-2H3,(H2,15,16,19)
InChIKeyYQERYCUIUFWEQC-UHFFFAOYSA-N
MW308.43 g/mol
LogP3.25
Rot. Bonds5

About 1-(3,5-dimethoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea

1-(3,5-dimethoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea (PubChem CID 800358) has the molecular formula C14H16N2O2S2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea
PubChem CID800358
Molecular FormulaC14H16N2O2S2
Molecular Weight308.43 g/mol
Exact Mass308.07
IUPAC Name1-(3,5-dimethoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea
SMILESCOc1cc(NC(=S)NCc2cccs2)cc(OC)c1
InChIInChI=1S/C14H16N2O2S2/c1-17-11-6-10(7-12(8-11)18-2)16-14(19)15-9-13-4-3-5-20-13/h3-8H,9H2,1-2H3,(H2,15,16,19)
InChIKeyYQERYCUIUFWEQC-UHFFFAOYSA-N
XLogP3.25
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.25
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-(3,5-dimethoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea (CID 800358) is 1-(3,5-dimethoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea is COc1cc(NC(=S)NCc2cccs2)cc(OC)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea?
The InChIKey is YQERYCUIUFWEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S2/c1-17-11-6-10(7-12(8-11)18-2)16-14(19)15-9-13-4-3-5-20-13/h3-8H,9H2,1-2H3,(H2,15,16,19).
What are the key properties of 1-(3,5-dimethoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea?
1-(3,5-dimethoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea has a molecular weight of 308.43 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 800358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).