1-(1,1-dioxothiolan-3-yl)-1-methyl-3-propan-2-ylurea

C9H18N2O3S — CID 47236061

IUPAC1-(1,1-dioxothiolan-3-yl)-1-methyl-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H18N2O3S/c1-7(2)10-9(12)11(3)8-4-5-15(13,14)6-8/h7-8H,4-6H2,1-3H3,(H,10,12)
InChIKeyRMWFRPZNASSVCZ-UHFFFAOYSA-N
MW234.32 g/mol
LogP0.22
Rot. Bonds2

About 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-propan-2-ylurea

1-(1,1-dioxothiolan-3-yl)-1-methyl-3-propan-2-ylurea (PubChem CID 47236061) has the molecular formula C9H18N2O3S and a molecular weight of 234.32 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-propan-2-ylurea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-1-methyl-3-propan-2-ylurea
PubChem CID47236061
Molecular FormulaC9H18N2O3S
Molecular Weight234.32 g/mol
Exact Mass234.10
IUPAC Name1-(1,1-dioxothiolan-3-yl)-1-methyl-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H18N2O3S/c1-7(2)10-9(12)11(3)8-4-5-15(13,14)6-8/h7-8H,4-6H2,1-3H3,(H,10,12)
InChIKeyRMWFRPZNASSVCZ-UHFFFAOYSA-N
XLogP0.22
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-propan-2-ylurea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-propan-2-ylurea (CID 47236061) is 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-propan-2-ylurea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-propan-2-ylurea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-propan-2-ylurea is CC(C)NC(=O)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-propan-2-ylurea?
The InChIKey is RMWFRPZNASSVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3S/c1-7(2)10-9(12)11(3)8-4-5-15(13,14)6-8/h7-8H,4-6H2,1-3H3,(H,10,12).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-propan-2-ylurea?
1-(1,1-dioxothiolan-3-yl)-1-methyl-3-propan-2-ylurea has a molecular weight of 234.32 g/mol, XLogP of 0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-propan-2-ylurea is sourced from PubChem (CID 47236061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).