1-(1,1-dioxothiolan-3-yl)-3-(oxolan-3-yl)urea

C9H16N2O4S — CID 115755745

IUPAC1-(1,1-dioxothiolan-3-yl)-3-(oxolan-3-yl)urea
SMILESO=C(NC1CCOC1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C9H16N2O4S/c12-9(10-7-1-3-15-5-7)11-8-2-4-16(13,14)6-8/h7-8H,1-6H2,(H2,10,11,12)
InChIKeyQYJYEKYDYWFLDU-UHFFFAOYSA-N
MW248.30 g/mol
LogP-0.74
Rot. Bonds2

About 1-(1,1-dioxothiolan-3-yl)-3-(oxolan-3-yl)urea

1-(1,1-dioxothiolan-3-yl)-3-(oxolan-3-yl)urea (PubChem CID 115755745) has the molecular formula C9H16N2O4S and a molecular weight of 248.30 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-(oxolan-3-yl)urea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-(oxolan-3-yl)urea
PubChem CID115755745
Molecular FormulaC9H16N2O4S
Molecular Weight248.30 g/mol
Exact Mass248.08
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-(oxolan-3-yl)urea
SMILESO=C(NC1CCOC1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C9H16N2O4S/c12-9(10-7-1-3-15-5-7)11-8-2-4-16(13,14)6-8/h7-8H,1-6H2,(H2,10,11,12)
InChIKeyQYJYEKYDYWFLDU-UHFFFAOYSA-N
XLogP-0.74
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,1-dioxothian-3-yl)-3-(oxolan-3-yl)urea
CID 104600923
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(oxolan-3-yl)urea
CID 113321834
1-cyclopentyl-3-(oxolan-3-yl)urea
CID 115758222
1-[(3R)-1,1-dioxothiolan-3-yl]-3-piperidin-4-ylurea
CID 129409749
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylcyclohexyl)urea
CID 98160954
N,N'-bis[(3S)-1,1-dioxothiolan-3-yl]oxamide
CID 7102189
1-cyclopropyl-3-(1,1-dioxothian-4-yl)urea
CID 115673028
1-cyclobutyl-3-(1,1-dioxothian-3-yl)urea
CID 104600925
methyl N-(1,1-dioxothiolan-3-yl)carbamate
CID 2999519
4-[[(3S)-oxolan-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 166261092
N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7114858

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(oxolan-3-yl)urea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(oxolan-3-yl)urea (CID 115755745) is 1-(1,1-dioxothiolan-3-yl)-3-(oxolan-3-yl)urea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-(oxolan-3-yl)urea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-(oxolan-3-yl)urea is O=C(NC1CCOC1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-(oxolan-3-yl)urea?
The InChIKey is QYJYEKYDYWFLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O4S/c12-9(10-7-1-3-15-5-7)11-8-2-4-16(13,14)6-8/h7-8H,1-6H2,(H2,10,11,12).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-(oxolan-3-yl)urea?
1-(1,1-dioxothiolan-3-yl)-3-(oxolan-3-yl)urea has a molecular weight of 248.30 g/mol, XLogP of -0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-(oxolan-3-yl)urea is sourced from PubChem (CID 115755745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).