3-(4-ethoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea

C26H34N4O2S — CID 12004926

IUPAC3-(4-ethoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCCOc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cn(C)c3ccccc23)cc1
InChIInChI=1S/C26H34N4O2S/c1-3-32-23-11-9-22(10-12-23)27-26(33)30(14-6-13-29-15-17-31-18-16-29)20-21-19-28(2)25-8-5-4-7-24(21)25/h4-5,7-12,19H,3,6,13-18,20H2,1-2H3,(H,27,33)
InChIKeyKAPMPVKFKZMVKB-UHFFFAOYSA-N
MW466.65 g/mol
LogP4.50
Rot. Bonds9

About 3-(4-ethoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea

3-(4-ethoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 12004926) has the molecular formula C26H34N4O2S and a molecular weight of 466.65 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
PubChem CID12004926
Molecular FormulaC26H34N4O2S
Molecular Weight466.65 g/mol
Exact Mass466.24
IUPAC Name3-(4-ethoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCCOc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cn(C)c3ccccc23)cc1
InChIInChI=1S/C26H34N4O2S/c1-3-32-23-11-9-22(10-12-23)27-26(33)30(14-6-13-29-15-17-31-18-16-29)20-21-19-28(2)25-8-5-4-7-24(21)25/h4-5,7-12,19H,3,6,13-18,20H2,1-2H3,(H,27,33)
InChIKeyKAPMPVKFKZMVKB-UHFFFAOYSA-N
XLogP4.50
TPSA41.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.65
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 3-(4-ethoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea (CID 12004926) is 3-(4-ethoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 3-(4-ethoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 3-(4-ethoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea is CCOc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cn(C)c3ccccc23)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is KAPMPVKFKZMVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O2S/c1-3-32-23-11-9-22(10-12-23)27-26(33)30(14-6-13-29-15-17-31-18-16-29)20-21-19-28(2)25-8-5-4-7-24(21)25/h4-5,7-12,19H,3,6,13-18,20H2,1-2H3,(H,27,33).
What are the key properties of 3-(4-ethoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
3-(4-ethoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 466.65 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 12004926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).