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

C19H19F2N3OS — CID 100711673

IUPAC1-(3,4-difluorophenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea
SMILESO=C1CCCN1Cc1ccccc1CNC(=S)Nc1ccc(F)c(F)c1
InChIInChI=1S/C19H19F2N3OS/c20-16-8-7-15(10-17(16)21)23-19(26)22-11-13-4-1-2-5-14(13)12-24-9-3-6-18(24)25/h1-2,4-5,7-8,10H,3,6,9,11-12H2,(H2,22,23,26)
InChIKeyXUOCIKFYPNJVLO-UHFFFAOYSA-N
MW375.44 g/mol
LogP3.57
Rot. Bonds5

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

1-(3,4-difluorophenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea (PubChem CID 100711673) has the molecular formula C19H19F2N3OS and a molecular weight of 375.44 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea
PubChem CID100711673
Molecular FormulaC19H19F2N3OS
Molecular Weight375.44 g/mol
Exact Mass375.12
IUPAC Name1-(3,4-difluorophenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea
SMILESO=C1CCCN1Cc1ccccc1CNC(=S)Nc1ccc(F)c(F)c1
InChIInChI=1S/C19H19F2N3OS/c20-16-8-7-15(10-17(16)21)23-19(26)22-11-13-4-1-2-5-14(13)12-24-9-3-6-18(24)25/h1-2,4-5,7-8,10H,3,6,9,11-12H2,(H2,22,23,26)
InChIKeyXUOCIKFYPNJVLO-UHFFFAOYSA-N
XLogP3.57
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 53.57
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-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea
CID 100711576
1-(4-cyclopentyloxyphenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea
CID 100711861
1-[(2-fluorophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100763457
1-(5-methyl-2-pyridinyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea
CID 100711943
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111902648
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]propanamide
CID 133200059
1-(4-bromo-3-methylphenyl)-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea
CID 100710673
1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100749616
2-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]acetohydrazide
CID 113314919
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-[(2-ethylphenyl)methyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111635783

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea?
The IUPAC name of 1-(3,4-difluorophenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea (CID 100711673) is 1-(3,4-difluorophenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea is O=C1CCCN1Cc1ccccc1CNC(=S)Nc1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea?
The InChIKey is XUOCIKFYPNJVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3OS/c20-16-8-7-15(10-17(16)21)23-19(26)22-11-13-4-1-2-5-14(13)12-24-9-3-6-18(24)25/h1-2,4-5,7-8,10H,3,6,9,11-12H2,(H2,22,23,26).
What are the key properties of 1-(3,4-difluorophenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea?
1-(3,4-difluorophenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea has a molecular weight of 375.44 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea is sourced from PubChem (CID 100711673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).