1-(4-ethoxyphenyl)-3-pyridin-3-ylthiourea

C14H15N3OS — CID 2372273

IUPAC1-(4-ethoxyphenyl)-3-pyridin-3-ylthiourea
SMILESCCOc1ccc(NC(=S)Nc2cccnc2)cc1
InChIInChI=1S/C14H15N3OS/c1-2-18-13-7-5-11(6-8-13)16-14(19)17-12-4-3-9-15-10-12/h3-10H,2H2,1H3,(H2,16,17,19)
InChIKeyIRLPXTMNCLXWOO-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.29
Rot. Bonds4

About 1-(4-ethoxyphenyl)-3-pyridin-3-ylthiourea

1-(4-ethoxyphenyl)-3-pyridin-3-ylthiourea (PubChem CID 2372273) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-pyridin-3-ylthiourea
PubChem CID2372273
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name1-(4-ethoxyphenyl)-3-pyridin-3-ylthiourea
SMILESCCOc1ccc(NC(=S)Nc2cccnc2)cc1
InChIInChI=1S/C14H15N3OS/c1-2-18-13-7-5-11(6-8-13)16-14(19)17-12-4-3-9-15-10-12/h3-10H,2H2,1H3,(H2,16,17,19)
InChIKeyIRLPXTMNCLXWOO-UHFFFAOYSA-N
XLogP3.29
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-ethoxyphenyl)-3-pyridin-3-ylthiourea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-pyridin-3-ylthiourea (CID 2372273) is 1-(4-ethoxyphenyl)-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-pyridin-3-ylthiourea is CCOc1ccc(NC(=S)Nc2cccnc2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-pyridin-3-ylthiourea?
The InChIKey is IRLPXTMNCLXWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-2-18-13-7-5-11(6-8-13)16-14(19)17-12-4-3-9-15-10-12/h3-10H,2H2,1H3,(H2,16,17,19).
What are the key properties of 1-(4-ethoxyphenyl)-3-pyridin-3-ylthiourea?
1-(4-ethoxyphenyl)-3-pyridin-3-ylthiourea has a molecular weight of 273.36 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-pyridin-3-ylthiourea is sourced from PubChem (CID 2372273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).