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

C22H23N5OS — CID 100637696

IUPAC1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESCc1nccn1-c1ccccc1CNC(=S)Nc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C22H23N5OS/c1-16-23-12-14-26(16)20-6-3-2-5-17(20)15-24-22(29)25-18-8-10-19(11-9-18)27-13-4-7-21(27)28/h2-3,5-6,8-12,14H,4,7,13,15H2,1H3,(H2,24,25,29)
InChIKeyFXCBRNJHCVMVMC-UHFFFAOYSA-N
MW405.53 g/mol
LogP3.79
Rot. Bonds5

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

1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea (PubChem CID 100637696) has the molecular formula C22H23N5OS and a molecular weight of 405.53 g/mol. Its IUPAC name is 1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
PubChem CID100637696
Molecular FormulaC22H23N5OS
Molecular Weight405.53 g/mol
Exact Mass405.16
IUPAC Name1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESCc1nccn1-c1ccccc1CNC(=S)Nc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C22H23N5OS/c1-16-23-12-14-26(16)20-6-3-2-5-17(20)15-24-22(29)25-18-8-10-19(11-9-18)27-13-4-7-21(27)28/h2-3,5-6,8-12,14H,4,7,13,15H2,1H3,(H2,24,25,29)
InChIKeyFXCBRNJHCVMVMC-UHFFFAOYSA-N
XLogP3.79
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 53.79
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

N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 92682729
1-ethyl-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 8716477
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-propylthiourea
CID 8716486
1-(3-methoxyphenyl)-3-[[2-(2-methylimidazol-1-yl)phenyl]methyl]thiourea
CID 100636951
1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100749288
2-methyl-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]propanamide
CID 48734949
1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100758057
1-[(2-fluorophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100763457
1-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 100640908
1-[(2-methoxy-3-pyridinyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]urea
CID 86987743
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-4-(2-oxopiperidin-1-yl)benzamide
CID 47738642

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The IUPAC name of 1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea (CID 100637696) is 1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea.
What is the SMILES notation for 1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The canonical SMILES for 1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea is Cc1nccn1-c1ccccc1CNC(=S)Nc1ccc(N2CCCC2=O)cc1.
What is the InChIKey of 1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The InChIKey is FXCBRNJHCVMVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5OS/c1-16-23-12-14-26(16)20-6-3-2-5-17(20)15-24-22(29)25-18-8-10-19(11-9-18)27-13-4-7-21(27)28/h2-3,5-6,8-12,14H,4,7,13,15H2,1H3,(H2,24,25,29).
What are the key properties of 1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea has a molecular weight of 405.53 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea is sourced from PubChem (CID 100637696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).