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

C20H22BrN3OS — CID 100711576

IUPAC1-(4-bromo-3-methylphenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea
SMILESCc1cc(NC(=S)NCc2ccccc2CN2CCCC2=O)ccc1Br
InChIInChI=1S/C20H22BrN3OS/c1-14-11-17(8-9-18(14)21)23-20(26)22-12-15-5-2-3-6-16(15)13-24-10-4-7-19(24)25/h2-3,5-6,8-9,11H,4,7,10,12-13H2,1H3,(H2,22,23,26)
InChIKeyWTTUGDRDCRVNSA-UHFFFAOYSA-N
MW432.39 g/mol
LogP4.37
Rot. Bonds5

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

1-(4-bromo-3-methylphenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea (PubChem CID 100711576) has the molecular formula C20H22BrN3OS and a molecular weight of 432.39 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea
PubChem CID100711576
Molecular FormulaC20H22BrN3OS
Molecular Weight432.39 g/mol
Exact Mass431.07
IUPAC Name1-(4-bromo-3-methylphenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea
SMILESCc1cc(NC(=S)NCc2ccccc2CN2CCCC2=O)ccc1Br
InChIInChI=1S/C20H22BrN3OS/c1-14-11-17(8-9-18(14)21)23-20(26)22-12-15-5-2-3-6-16(15)13-24-10-4-7-19(24)25/h2-3,5-6,8-9,11H,4,7,10,12-13H2,1H3,(H2,22,23,26)
InChIKeyWTTUGDRDCRVNSA-UHFFFAOYSA-N
XLogP4.37
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-3-methylphenyl)-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea
CID 100710673
1-(3,4-difluorophenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea
CID 100711673
1-(5-methyl-2-pyridinyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea
CID 100711943
1-(4-cyclopentyloxyphenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea
CID 100711861
1-(4-bromo-3-methylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea
CID 100591089
1-(3,4-dimethylphenyl)-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111052599
1-benzyl-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110952355
1,2-dimethyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110914901
1-(4-bromo-3-methylphenyl)-3-[(2,5-difluorophenyl)methyl]thiourea
CID 3868173
1-[(2-ethylphenyl)methyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111635783
1-(2,4-dimethylphenyl)-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea
CID 100710403
1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100749616

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea (CID 100711576) is 1-(4-bromo-3-methylphenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea is Cc1cc(NC(=S)NCc2ccccc2CN2CCCC2=O)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea?
The InChIKey is WTTUGDRDCRVNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3OS/c1-14-11-17(8-9-18(14)21)23-20(26)22-12-15-5-2-3-6-16(15)13-24-10-4-7-19(24)25/h2-3,5-6,8-9,11H,4,7,10,12-13H2,1H3,(H2,22,23,26).
What are the key properties of 1-(4-bromo-3-methylphenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea?
1-(4-bromo-3-methylphenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea has a molecular weight of 432.39 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea is sourced from PubChem (CID 100711576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).