1-(3-methyl-1,1-dioxothiolan-3-yl)-3-prop-2-enylurea

C9H16N2O3S — CID 2906264

IUPAC1-(3-methyl-1,1-dioxothiolan-3-yl)-3-prop-2-enylurea
SMILESC=CCNC(=O)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C9H16N2O3S/c1-3-5-10-8(12)11-9(2)4-6-15(13,14)7-9/h3H,1,4-7H2,2H3,(H2,10,11,12)
InChIKeyDWPCXUKKKRATQN-UHFFFAOYSA-N
MW232.30 g/mol
LogP0.05
Rot. Bonds3

About 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-prop-2-enylurea

1-(3-methyl-1,1-dioxothiolan-3-yl)-3-prop-2-enylurea (PubChem CID 2906264) has the molecular formula C9H16N2O3S and a molecular weight of 232.30 g/mol. Its IUPAC name is 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-prop-2-enylurea.

Molecular Properties

Compound Name1-(3-methyl-1,1-dioxothiolan-3-yl)-3-prop-2-enylurea
PubChem CID2906264
Molecular FormulaC9H16N2O3S
Molecular Weight232.30 g/mol
Exact Mass232.09
IUPAC Name1-(3-methyl-1,1-dioxothiolan-3-yl)-3-prop-2-enylurea
SMILESC=CCNC(=O)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C9H16N2O3S/c1-3-5-10-8(12)11-9(2)4-6-15(13,14)7-9/h3H,1,4-7H2,2H3,(H2,10,11,12)
InChIKeyDWPCXUKKKRATQN-UHFFFAOYSA-N
XLogP0.05
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-prop-2-enylurea?
The IUPAC name of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-prop-2-enylurea (CID 2906264) is 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-prop-2-enylurea.
What is the SMILES notation for 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-prop-2-enylurea?
The canonical SMILES for 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-prop-2-enylurea is C=CCNC(=O)NC1(C)CCS(=O)(=O)C1.
What is the InChIKey of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-prop-2-enylurea?
The InChIKey is DWPCXUKKKRATQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3S/c1-3-5-10-8(12)11-9(2)4-6-15(13,14)7-9/h3H,1,4-7H2,2H3,(H2,10,11,12).
What are the key properties of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-prop-2-enylurea?
1-(3-methyl-1,1-dioxothiolan-3-yl)-3-prop-2-enylurea has a molecular weight of 232.30 g/mol, XLogP of 0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-prop-2-enylurea is sourced from PubChem (CID 2906264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).