1-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3-propan-2-ylthiourea

C9H15N3O2S — CID 116509145

IUPAC1-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NC1CC(=O)N(C)C1=O
InChIInChI=1S/C9H15N3O2S/c1-5(2)10-9(15)11-6-4-7(13)12(3)8(6)14/h5-6H,4H2,1-3H3,(H2,10,11,15)
InChIKeyDWWBWZXFHHHGLB-UHFFFAOYSA-N
MW229.30 g/mol
LogP-0.38
Rot. Bonds2

About 1-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3-propan-2-ylthiourea

1-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3-propan-2-ylthiourea (PubChem CID 116509145) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is 1-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3-propan-2-ylthiourea
PubChem CID116509145
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Name1-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NC1CC(=O)N(C)C1=O
InChIInChI=1S/C9H15N3O2S/c1-5(2)10-9(15)11-6-4-7(13)12(3)8(6)14/h5-6H,4H2,1-3H3,(H2,10,11,15)
InChIKeyDWWBWZXFHHHGLB-UHFFFAOYSA-N
XLogP-0.38
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-3-oxopropanoic acid
CID 114898685
3-methyl-N-(1-methyl-2,5-dioxopyrrolidin-3-yl)butanamide
CID 58708342
N-(1-methyl-2,5-dioxopyrrolidin-3-yl)pyrrolidine-1-carboxamide
CID 116656505
3-(1-aminopropan-2-ylamino)-1-methylpyrrolidine-2,5-dione
CID 103390234
2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]propanoic acid
CID 43638674
tert-butyl N-(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamate
CID 58735408
1-cyclopentyl-1-methyl-3-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]urea
CID 164638967
3-(4-hydroxybutan-2-ylamino)-1-methylpyrrolidine-2,5-dione
CID 107358045
1-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]cyclobutane-1-carboxylic acid
CID 81163344
2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-2-thiophen-2-ylacetic acid
CID 115285619
N-(1-methyl-2,5-dioxopyrrolidin-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112605482
1-methyl-3-(2-methylidenebutylamino)pyrrolidine-2,5-dione
CID 66046673

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3-propan-2-ylthiourea?
The IUPAC name of 1-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3-propan-2-ylthiourea (CID 116509145) is 1-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3-propan-2-ylthiourea.
What is the SMILES notation for 1-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3-propan-2-ylthiourea?
The canonical SMILES for 1-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3-propan-2-ylthiourea is CC(C)NC(=S)NC1CC(=O)N(C)C1=O.
What is the InChIKey of 1-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3-propan-2-ylthiourea?
The InChIKey is DWWBWZXFHHHGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-5(2)10-9(15)11-6-4-7(13)12(3)8(6)14/h5-6H,4H2,1-3H3,(H2,10,11,15).
What are the key properties of 1-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3-propan-2-ylthiourea?
1-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3-propan-2-ylthiourea has a molecular weight of 229.30 g/mol, XLogP of -0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3-propan-2-ylthiourea is sourced from PubChem (CID 116509145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).