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

C23H29N5OS — CID 100749288

IUPAC1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESCN1CCN(c2ccc(CNC(=S)Nc3ccc(N4CCCC4=O)cc3)cc2)CC1
InChIInChI=1S/C23H29N5OS/c1-26-13-15-27(16-14-26)20-8-4-18(5-9-20)17-24-23(30)25-19-6-10-21(11-7-19)28-12-2-3-22(28)29/h4-11H,2-3,12-17H2,1H3,(H2,24,25,30)
InChIKeyGMWYSUBILSCTKG-UHFFFAOYSA-N
MW423.59 g/mol
LogP3.05
Rot. Bonds5

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

1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea (PubChem CID 100749288) has the molecular formula C23H29N5OS and a molecular weight of 423.59 g/mol. Its IUPAC name is 1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
PubChem CID100749288
Molecular FormulaC23H29N5OS
Molecular Weight423.59 g/mol
Exact Mass423.21
IUPAC Name1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESCN1CCN(c2ccc(CNC(=S)Nc3ccc(N4CCCC4=O)cc3)cc2)CC1
InChIInChI=1S/C23H29N5OS/c1-26-13-15-27(16-14-26)20-8-4-18(5-9-20)17-24-23(30)25-19-6-10-21(11-7-19)28-12-2-3-22(28)29/h4-11H,2-3,12-17H2,1H3,(H2,24,25,30)
InChIKeyGMWYSUBILSCTKG-UHFFFAOYSA-N
XLogP3.05
TPSA50.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.59
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 50944989
1-ethyl-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 8716477
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-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100748204
1-(3-chloro-4-methylphenyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]thiourea
CID 100749129
1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100749616
1-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100715728
1-(4-fluorophenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100626443
N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961650
1-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108899107
N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]butanamide
CID 24551216

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The IUPAC name of 1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea (CID 100749288) is 1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea.
What is the SMILES notation for 1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The canonical SMILES for 1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea is CN1CCN(c2ccc(CNC(=S)Nc3ccc(N4CCCC4=O)cc3)cc2)CC1.
What is the InChIKey of 1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The InChIKey is GMWYSUBILSCTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5OS/c1-26-13-15-27(16-14-26)20-8-4-18(5-9-20)17-24-23(30)25-19-6-10-21(11-7-19)28-12-2-3-22(28)29/h4-11H,2-3,12-17H2,1H3,(H2,24,25,30).
What are the key properties of 1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea has a molecular weight of 423.59 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea is sourced from PubChem (CID 100749288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).