1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea

C23H28N4O2S — CID 100749616

IUPAC1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESO=C1CCCN1c1ccc(NC(=S)NCc2ccccc2CN2CCOCC2)cc1
InChIInChI=1S/C23H28N4O2S/c28-22-6-3-11-27(22)21-9-7-20(8-10-21)25-23(30)24-16-18-4-1-2-5-19(18)17-26-12-14-29-15-13-26/h1-2,4-5,7-10H,3,6,11-17H2,(H2,24,25,30)
InChIKeyGLDZTPLJQMSJRR-UHFFFAOYSA-N
MW424.57 g/mol
LogP3.13
Rot. Bonds6

About 1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea

1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea (PubChem CID 100749616) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is 1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
PubChem CID100749616
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESO=C1CCCN1c1ccc(NC(=S)NCc2ccccc2CN2CCOCC2)cc1
InChIInChI=1S/C23H28N4O2S/c28-22-6-3-11-27(22)21-9-7-20(8-10-21)25-23(30)24-16-18-4-1-2-5-19(18)17-26-12-14-29-15-13-26/h1-2,4-5,7-10H,3,6,11-17H2,(H2,24,25,30)
InChIKeyGLDZTPLJQMSJRR-UHFFFAOYSA-N
XLogP3.13
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]thiourea
CID 8599945
1-ethyl-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 8716477
1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100637696
1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100749288
1-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-propylthiourea
CID 8716486
1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100758057
1-(2,6-difluorophenyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]thiourea
CID 100749554
1-[(2-fluorophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100763457
N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetamide
CID 9481635
4-(2-oxopiperidin-1-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 24516619
1-(3-chloro-4-methoxyphenyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]thiourea
CID 100749481
N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 94134184

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The IUPAC name of 1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea (CID 100749616) is 1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea.
What is the SMILES notation for 1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The canonical SMILES for 1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea is O=C1CCCN1c1ccc(NC(=S)NCc2ccccc2CN2CCOCC2)cc1.
What is the InChIKey of 1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The InChIKey is GLDZTPLJQMSJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c28-22-6-3-11-27(22)21-9-7-20(8-10-21)25-23(30)24-16-18-4-1-2-5-19(18)17-26-12-14-29-15-13-26/h1-2,4-5,7-10H,3,6,11-17H2,(H2,24,25,30).
What are the key properties of 1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea has a molecular weight of 424.57 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea is sourced from PubChem (CID 100749616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).