3-(4-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea

C22H30N4OS — CID 12005339

IUPAC3-(4-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea
SMILESCCc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2ccccn2)cc1
InChIInChI=1S/C22H30N4OS/c1-2-19-7-9-20(10-8-19)24-22(28)26(18-21-6-3-4-11-23-21)13-5-12-25-14-16-27-17-15-25/h3-4,6-11H,2,5,12-18H2,1H3,(H,24,28)
InChIKeyKUXHLGBQGNYBLP-UHFFFAOYSA-N
MW398.58 g/mol
LogP3.57
Rot. Bonds8

About 3-(4-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea

3-(4-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea (PubChem CID 12005339) has the molecular formula C22H30N4OS and a molecular weight of 398.58 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(4-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea
PubChem CID12005339
Molecular FormulaC22H30N4OS
Molecular Weight398.58 g/mol
Exact Mass398.21
IUPAC Name3-(4-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea
SMILESCCc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2ccccn2)cc1
InChIInChI=1S/C22H30N4OS/c1-2-19-7-9-20(10-8-19)24-22(28)26(18-21-6-3-4-11-23-21)13-5-12-25-14-16-27-17-15-25/h3-4,6-11H,2,5,12-18H2,1H3,(H,24,28)
InChIKeyKUXHLGBQGNYBLP-UHFFFAOYSA-N
XLogP3.57
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 53.57
H-Bond Donors ≤ 51
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 3-(4-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea?
The IUPAC name of 3-(4-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea (CID 12005339) is 3-(4-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(4-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea?
The canonical SMILES for 3-(4-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea is CCc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2ccccn2)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea?
The InChIKey is KUXHLGBQGNYBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4OS/c1-2-19-7-9-20(10-8-19)24-22(28)26(18-21-6-3-4-11-23-21)13-5-12-25-14-16-27-17-15-25/h3-4,6-11H,2,5,12-18H2,1H3,(H,24,28).
What are the key properties of 3-(4-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea?
3-(4-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea has a molecular weight of 398.58 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea is sourced from PubChem (CID 12005339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).