1-(4-ethoxyphenyl)-3-(2-pyridin-2-ylethyl)thiourea

C16H19N3OS — CID 8627793

IUPAC1-(4-ethoxyphenyl)-3-(2-pyridin-2-ylethyl)thiourea
SMILESCCOc1ccc(NC(=S)NCCc2ccccn2)cc1
InChIInChI=1S/C16H19N3OS/c1-2-20-15-8-6-14(7-9-15)19-16(21)18-12-10-13-5-3-4-11-17-13/h3-9,11H,2,10,12H2,1H3,(H2,18,19,21)
InChIKeyITWBQCGFKQDPTH-UHFFFAOYSA-N
MW301.42 g/mol
LogP3.01
Rot. Bonds6

About 1-(4-ethoxyphenyl)-3-(2-pyridin-2-ylethyl)thiourea

1-(4-ethoxyphenyl)-3-(2-pyridin-2-ylethyl)thiourea (PubChem CID 8627793) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-(2-pyridin-2-ylethyl)thiourea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-(2-pyridin-2-ylethyl)thiourea
PubChem CID8627793
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name1-(4-ethoxyphenyl)-3-(2-pyridin-2-ylethyl)thiourea
SMILESCCOc1ccc(NC(=S)NCCc2ccccn2)cc1
InChIInChI=1S/C16H19N3OS/c1-2-20-15-8-6-14(7-9-15)19-16(21)18-12-10-13-5-3-4-11-17-13/h3-9,11H,2,10,12H2,1H3,(H2,18,19,21)
InChIKeyITWBQCGFKQDPTH-UHFFFAOYSA-N
XLogP3.01
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethoxyphenyl)-3-(2-phenoxyethyl)thiourea
CID 8684433
1-(4-ethoxyphenyl)-3-[2-(2-methoxyphenyl)ethyl]thiourea
CID 8658273
1-(4-ethoxyphenyl)-3-(2-methoxyethyl)thiourea
CID 8620154
1-(4-ethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100614832
N-(4-ethoxyphenyl)-2-pyridin-2-ylacetamide
CID 110696990
2-[(4-ethoxyphenyl)carbamothioylamino]ethyl-dimethylazanium
CID 7470108
1,3-bis(4-ethoxyphenyl)thiourea;dysprosium
CID 88592955
1,3-bis(4-ethoxyphenyl)thiourea;germane
CID 172997762
1,3-bis(4-ethoxyphenyl)thiourea;neodymium
CID 87072028
1-(4-ethoxyphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 8620160
1-(4-methylphenyl)-3-(2-pyridin-2-ylethyl)urea
CID 770306
1-pyridazin-3-yl-3-(2-pyridin-2-ylethyl)thiourea
CID 3002132

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-(2-pyridin-2-ylethyl)thiourea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-(2-pyridin-2-ylethyl)thiourea (CID 8627793) is 1-(4-ethoxyphenyl)-3-(2-pyridin-2-ylethyl)thiourea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-(2-pyridin-2-ylethyl)thiourea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-(2-pyridin-2-ylethyl)thiourea is CCOc1ccc(NC(=S)NCCc2ccccn2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-(2-pyridin-2-ylethyl)thiourea?
The InChIKey is ITWBQCGFKQDPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-2-20-15-8-6-14(7-9-15)19-16(21)18-12-10-13-5-3-4-11-17-13/h3-9,11H,2,10,12H2,1H3,(H2,18,19,21).
What are the key properties of 1-(4-ethoxyphenyl)-3-(2-pyridin-2-ylethyl)thiourea?
1-(4-ethoxyphenyl)-3-(2-pyridin-2-ylethyl)thiourea has a molecular weight of 301.42 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-(2-pyridin-2-ylethyl)thiourea is sourced from PubChem (CID 8627793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).