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

C25H32N4O2S — CID 12004900

IUPAC3-(4-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCOc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cn(C)c3ccccc23)cc1
InChIInChI=1S/C25H32N4O2S/c1-27-18-20(23-6-3-4-7-24(23)27)19-29(13-5-12-28-14-16-31-17-15-28)25(32)26-21-8-10-22(30-2)11-9-21/h3-4,6-11,18H,5,12-17,19H2,1-2H3,(H,26,32)
InChIKeyPBXSCDGXPXQLPX-UHFFFAOYSA-N
MW452.62 g/mol
LogP4.11
Rot. Bonds8

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

3-(4-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 12004900) has the molecular formula C25H32N4O2S and a molecular weight of 452.62 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
PubChem CID12004900
Molecular FormulaC25H32N4O2S
Molecular Weight452.62 g/mol
Exact Mass452.22
IUPAC Name3-(4-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCOc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cn(C)c3ccccc23)cc1
InChIInChI=1S/C25H32N4O2S/c1-27-18-20(23-6-3-4-7-24(23)27)19-29(13-5-12-28-14-16-31-17-15-28)25(32)26-21-8-10-22(30-2)11-9-21/h3-4,6-11,18H,5,12-17,19H2,1-2H3,(H,26,32)
InChIKeyPBXSCDGXPXQLPX-UHFFFAOYSA-N
XLogP4.11
TPSA41.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 3504099
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N-(4-methoxyphenyl)-4-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-3,6-dihydro-2H-pyridine-1-carbothioamide
CID 44342785
N-(4-methoxyphenyl)-4-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 44342830
3-{4-[4-(4-Ethoxy-phenyl)-piperazin-1-yl]-butyl}-5-methoxy-1H-indole
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1-(4-Ethoxyphenyl)-3-(5-isoquinolinyl)thiourea
CID 2371973
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1-Isoquinolin-5-yl-3-(4-methoxyphenyl)thiourea
CID 3625260
1-(4-ethoxyphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea
CID 4101908
1-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)thiourea
CID 713457
1-(2,4-dimethoxyphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea
CID 1493306
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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 3-(4-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea (CID 12004900) is 3-(4-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 3-(4-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea is COc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cn(C)c3ccccc23)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is PBXSCDGXPXQLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2S/c1-27-18-20(23-6-3-4-7-24(23)27)19-29(13-5-12-28-14-16-31-17-15-28)25(32)26-21-8-10-22(30-2)11-9-21/h3-4,6-11,18H,5,12-17,19H2,1-2H3,(H,26,32).
What are the key properties of 3-(4-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
3-(4-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 452.62 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 12004900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).