1-(1,1-dioxothiolan-3-yl)-1-methylurea

C6H12N2O3S — CID 3098773

IUPAC1-(1,1-dioxothiolan-3-yl)-1-methylurea
SMILESCN(C(N)=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C6H12N2O3S/c1-8(6(7)9)5-2-3-12(10,11)4-5/h5H,2-4H2,1H3,(H2,7,9)
InChIKeyDJSSFCKFMBPVLX-UHFFFAOYSA-N
MW192.24 g/mol
LogP-0.82
Rot. Bonds1

About 1-(1,1-dioxothiolan-3-yl)-1-methylurea

1-(1,1-dioxothiolan-3-yl)-1-methylurea (PubChem CID 3098773) has the molecular formula C6H12N2O3S and a molecular weight of 192.24 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-1-methylurea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-1-methylurea
PubChem CID3098773
Molecular FormulaC6H12N2O3S
Molecular Weight192.24 g/mol
Exact Mass192.06
IUPAC Name1-(1,1-dioxothiolan-3-yl)-1-methylurea
SMILESCN(C(N)=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C6H12N2O3S/c1-8(6(7)9)5-2-3-12(10,11)4-5/h5H,2-4H2,1H3,(H2,7,9)
InChIKeyDJSSFCKFMBPVLX-UHFFFAOYSA-N
XLogP-0.82
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 5-0.82
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-methylurea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-methylurea (CID 3098773) is 1-(1,1-dioxothiolan-3-yl)-1-methylurea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-1-methylurea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-1-methylurea is CN(C(N)=O)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-1-methylurea?
The InChIKey is DJSSFCKFMBPVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O3S/c1-8(6(7)9)5-2-3-12(10,11)4-5/h5H,2-4H2,1H3,(H2,7,9).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-1-methylurea?
1-(1,1-dioxothiolan-3-yl)-1-methylurea has a molecular weight of 192.24 g/mol, XLogP of -0.82, 1 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-methylurea is sourced from PubChem (CID 3098773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).