1-(2-methylpropyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)thiourea

C11H21N3OS — CID 115576760

IUPAC1-(2-methylpropyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)thiourea
SMILESCC(C)CNC(=S)NCC(=O)N1CCCC1
InChIInChI=1S/C11H21N3OS/c1-9(2)7-12-11(16)13-8-10(15)14-5-3-4-6-14/h9H,3-8H2,1-2H3,(H2,12,13,16)
InChIKeyBKTJSSWBBOTHEI-UHFFFAOYSA-N
MW243.38 g/mol
LogP0.73
Rot. Bonds4

About 1-(2-methylpropyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)thiourea

1-(2-methylpropyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)thiourea (PubChem CID 115576760) has the molecular formula C11H21N3OS and a molecular weight of 243.38 g/mol. Its IUPAC name is 1-(2-methylpropyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)thiourea.

Molecular Properties

Compound Name1-(2-methylpropyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)thiourea
PubChem CID115576760
Molecular FormulaC11H21N3OS
Molecular Weight243.38 g/mol
Exact Mass243.14
IUPAC Name1-(2-methylpropyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)thiourea
SMILESCC(C)CNC(=S)NCC(=O)N1CCCC1
InChIInChI=1S/C11H21N3OS/c1-9(2)7-12-11(16)13-8-10(15)14-5-3-4-6-14/h9H,3-8H2,1-2H3,(H2,12,13,16)
InChIKeyBKTJSSWBBOTHEI-UHFFFAOYSA-N
XLogP0.73
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 50.73
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-(2-methoxyethyl)-3-(2-oxo-2-piperidin-1-ylethyl)thiourea
CID 113224018
1-(3-methylbutyl)-3-(2-oxo-2-piperidin-1-ylethyl)urea
CID 110312214
2-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)carbamoyl]amino]-N-(2-methylpropyl)acetamide
CID 167769215
2-methyl-3-oxo-3-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]propanoic acid
CID 114898938
N-[2-(azetidin-1-yl)-2-oxoethyl]acetamide
CID 121325487
2-methyl-3-oxo-3-[(2-oxo-2-piperidin-1-ylethyl)amino]propanoic acid
CID 114898939
2-(4-methylpentan-2-ylamino)-1-pyrrolidin-1-ylethanone
CID 43372218
N-[2-(azepan-1-yl)-2-oxoethyl]pentanamide
CID 112995931
(2S)-2-amino-N-[2-(azepan-1-yl)-2-oxoethyl]-3-methylbutanamide
CID 82959424
3-amino-N-(2-oxo-2-piperidin-1-ylethyl)butanamide
CID 115738358
1-ethyl-3-(2-methylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111178729
(3R)-1-(2-methylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 28511990

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)thiourea?
The IUPAC name of 1-(2-methylpropyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)thiourea (CID 115576760) is 1-(2-methylpropyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)thiourea.
What is the SMILES notation for 1-(2-methylpropyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)thiourea?
The canonical SMILES for 1-(2-methylpropyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)thiourea is CC(C)CNC(=S)NCC(=O)N1CCCC1.
What is the InChIKey of 1-(2-methylpropyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)thiourea?
The InChIKey is BKTJSSWBBOTHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3OS/c1-9(2)7-12-11(16)13-8-10(15)14-5-3-4-6-14/h9H,3-8H2,1-2H3,(H2,12,13,16).
What are the key properties of 1-(2-methylpropyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)thiourea?
1-(2-methylpropyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)thiourea has a molecular weight of 243.38 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)thiourea is sourced from PubChem (CID 115576760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).