1-benzyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-(thiophen-2-ylmethyl)thiourea

C19H23N3OS2 — CID 46371517

IUPAC1-benzyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESO=C(CNC(=S)N(Cc1ccccc1)Cc1cccs1)N1CCCC1
InChIInChI=1S/C19H23N3OS2/c23-18(21-10-4-5-11-21)13-20-19(24)22(15-17-9-6-12-25-17)14-16-7-2-1-3-8-16/h1-3,6-9,12H,4-5,10-11,13-15H2,(H,20,24)
InChIKeyIPCDDQUPKFOTIM-UHFFFAOYSA-N
MW373.55 g/mol
LogP3.25
Rot. Bonds6

About 1-benzyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-(thiophen-2-ylmethyl)thiourea

1-benzyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 46371517) has the molecular formula C19H23N3OS2 and a molecular weight of 373.55 g/mol. Its IUPAC name is 1-benzyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-(thiophen-2-ylmethyl)thiourea
PubChem CID46371517
Molecular FormulaC19H23N3OS2
Molecular Weight373.55 g/mol
Exact Mass373.13
IUPAC Name1-benzyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESO=C(CNC(=S)N(Cc1ccccc1)Cc1cccs1)N1CCCC1
InChIInChI=1S/C19H23N3OS2/c23-18(21-10-4-5-11-21)13-20-19(24)22(15-17-9-6-12-25-17)14-16-7-2-1-3-8-16/h1-3,6-9,12H,4-5,10-11,13-15H2,(H,20,24)
InChIKeyIPCDDQUPKFOTIM-UHFFFAOYSA-N
XLogP3.25
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.55
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-1-[(2-fluorophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)thiourea
CID 4984746
N-(2-oxo-2-pyrrolidin-1-ylethyl)-2-thiophen-2-ylacetamide
CID 47143342
2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-[(2-methoxyphenyl)methyl]acetamide
CID 3510122
N-benzyl-2-(prop-2-enylamino)-N-(thiophen-2-ylmethyl)acetamide
CID 4573039
N-ethyl-N-(thiophen-2-ylmethyl)piperidine-1-carboxamide
CID 115578683
[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-prop-2-enylazanium
CID 7218416
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-ylcyclohexanecarboxamide
CID 1059581
1-(2-methyl-3-thiophen-2-ylpropyl)-3-(2-oxo-2-piperidin-1-ylethyl)urea
CID 71990557
[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-[(2R)-butan-2-yl]azanium
CID 7439225
1-benzyl-3-(4-chloro-3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4168237
4-oxo-4-pyrrolidin-1-yl-2-(thiophen-2-ylmethyl)butanoic acid
CID 82160128
(3R)-1-N-phenyl-3-N-(2-thiophen-2-ylethyl)-3-N-(thiophen-2-ylmethyl)piperidine-1,3-dicarboxamide
CID 41166850

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-benzyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-(thiophen-2-ylmethyl)thiourea (CID 46371517) is 1-benzyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-benzyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-benzyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-(thiophen-2-ylmethyl)thiourea is O=C(CNC(=S)N(Cc1ccccc1)Cc1cccs1)N1CCCC1.
What is the InChIKey of 1-benzyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is IPCDDQUPKFOTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS2/c23-18(21-10-4-5-11-21)13-20-19(24)22(15-17-9-6-12-25-17)14-16-7-2-1-3-8-16/h1-3,6-9,12H,4-5,10-11,13-15H2,(H,20,24).
What are the key properties of 1-benzyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-(thiophen-2-ylmethyl)thiourea?
1-benzyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 373.55 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 46371517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).