1-methyl-3-(5-oxopyrrolidin-3-yl)thiourea

C6H11N3OS — CID 106186247

IUPAC1-methyl-3-(5-oxopyrrolidin-3-yl)thiourea
SMILESCNC(=S)NC1CNC(=O)C1
InChIInChI=1S/C6H11N3OS/c1-7-6(11)9-4-2-5(10)8-3-4/h4H,2-3H2,1H3,(H,8,10)(H2,7,9,11)
InChIKeyLXGDFYKAOLVLBH-UHFFFAOYSA-N
MW173.24 g/mol
LogP-1.03
Rot. Bonds1

About 1-methyl-3-(5-oxopyrrolidin-3-yl)thiourea

1-methyl-3-(5-oxopyrrolidin-3-yl)thiourea (PubChem CID 106186247) has the molecular formula C6H11N3OS and a molecular weight of 173.24 g/mol. Its IUPAC name is 1-methyl-3-(5-oxopyrrolidin-3-yl)thiourea.

Molecular Properties

Compound Name1-methyl-3-(5-oxopyrrolidin-3-yl)thiourea
PubChem CID106186247
Molecular FormulaC6H11N3OS
Molecular Weight173.24 g/mol
Exact Mass173.06
IUPAC Name1-methyl-3-(5-oxopyrrolidin-3-yl)thiourea
SMILESCNC(=S)NC1CNC(=O)C1
InChIInChI=1S/C6H11N3OS/c1-7-6(11)9-4-2-5(10)8-3-4/h4H,2-3H2,1H3,(H,8,10)(H2,7,9,11)
InChIKeyLXGDFYKAOLVLBH-UHFFFAOYSA-N
XLogP-1.03
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 5-1.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyethyl)-3-(5-oxopyrrolidin-3-yl)thiourea
CID 106186241
1-(3-methoxypropyl)-3-(5-oxopyrrolidin-3-yl)thiourea
CID 106186223
1-(2-hydroxyethyl)-3-(5-oxopyrrolidin-3-yl)urea
CID 130625812
1-amino-3-(5-oxopyrrolidin-3-yl)urea
CID 106197369
tert-butyl N-[(3R)-5-oxopyrrolidin-3-yl]carbamate
CID 71301758
6-oxo-N-(5-oxopyrrolidin-3-yl)piperidine-3-carboxamide
CID 104580966
2-methyl-N-(5-oxopyrrolidin-3-yl)cyclopropane-1-carboxamide
CID 130778358
2-chloro-N-(5-oxopyrrolidin-3-yl)acetamide
CID 106186093
2-carbamothioyl-N-(5-oxopyrrolidin-3-yl)pentanamide
CID 106189156
N-(5-oxopyrrolidin-3-yl)-2-(propan-2-ylamino)acetamide
CID 106187640
4-hydroxy-N-(5-oxopyrrolidin-3-yl)pentanamide
CID 106197992
2-chloro-2,2-difluoro-N-(5-oxopyrrolidin-3-yl)acetamide
CID 130684227

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(5-oxopyrrolidin-3-yl)thiourea?
The IUPAC name of 1-methyl-3-(5-oxopyrrolidin-3-yl)thiourea (CID 106186247) is 1-methyl-3-(5-oxopyrrolidin-3-yl)thiourea.
What is the SMILES notation for 1-methyl-3-(5-oxopyrrolidin-3-yl)thiourea?
The canonical SMILES for 1-methyl-3-(5-oxopyrrolidin-3-yl)thiourea is CNC(=S)NC1CNC(=O)C1.
What is the InChIKey of 1-methyl-3-(5-oxopyrrolidin-3-yl)thiourea?
The InChIKey is LXGDFYKAOLVLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3OS/c1-7-6(11)9-4-2-5(10)8-3-4/h4H,2-3H2,1H3,(H,8,10)(H2,7,9,11).
What are the key properties of 1-methyl-3-(5-oxopyrrolidin-3-yl)thiourea?
1-methyl-3-(5-oxopyrrolidin-3-yl)thiourea has a molecular weight of 173.24 g/mol, XLogP of -1.03, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(5-oxopyrrolidin-3-yl)thiourea is sourced from PubChem (CID 106186247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).