1-(5-methyl-2-pyridinyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea

C19H22N4OS — CID 100711943

IUPAC1-(5-methyl-2-pyridinyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea
SMILESCc1ccc(NC(=S)NCc2ccccc2CN2CCCC2=O)nc1
InChIInChI=1S/C19H22N4OS/c1-14-8-9-17(20-11-14)22-19(25)21-12-15-5-2-3-6-16(15)13-23-10-4-7-18(23)24/h2-3,5-6,8-9,11H,4,7,10,12-13H2,1H3,(H2,20,21,22,25)
InChIKeyGYIYGZSXCYOPLW-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.00
Rot. Bonds5

About 1-(5-methyl-2-pyridinyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea

1-(5-methyl-2-pyridinyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea (PubChem CID 100711943) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is 1-(5-methyl-2-pyridinyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-(5-methyl-2-pyridinyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea
PubChem CID100711943
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name1-(5-methyl-2-pyridinyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea
SMILESCc1ccc(NC(=S)NCc2ccccc2CN2CCCC2=O)nc1
InChIInChI=1S/C19H22N4OS/c1-14-8-9-17(20-11-14)22-19(25)21-12-15-5-2-3-6-16(15)13-23-10-4-7-18(23)24/h2-3,5-6,8-9,11H,4,7,10,12-13H2,1H3,(H2,20,21,22,25)
InChIKeyGYIYGZSXCYOPLW-UHFFFAOYSA-N
XLogP3.00
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-2-pyridinyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea?
The IUPAC name of 1-(5-methyl-2-pyridinyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea (CID 100711943) is 1-(5-methyl-2-pyridinyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea.
What is the SMILES notation for 1-(5-methyl-2-pyridinyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea?
The canonical SMILES for 1-(5-methyl-2-pyridinyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea is Cc1ccc(NC(=S)NCc2ccccc2CN2CCCC2=O)nc1.
What is the InChIKey of 1-(5-methyl-2-pyridinyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea?
The InChIKey is GYIYGZSXCYOPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-14-8-9-17(20-11-14)22-19(25)21-12-15-5-2-3-6-16(15)13-23-10-4-7-18(23)24/h2-3,5-6,8-9,11H,4,7,10,12-13H2,1H3,(H2,20,21,22,25).
What are the key properties of 1-(5-methyl-2-pyridinyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea?
1-(5-methyl-2-pyridinyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea has a molecular weight of 354.48 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-2-pyridinyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea is sourced from PubChem (CID 100711943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).