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

C10H18N2O4S — CID 104600923

IUPAC1-(1,1-dioxothian-3-yl)-3-(oxolan-3-yl)urea
SMILESO=C(NC1CCOC1)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C10H18N2O4S/c13-10(11-8-3-4-16-6-8)12-9-2-1-5-17(14,15)7-9/h8-9H,1-7H2,(H2,11,12,13)
InChIKeyPVAOTUYSSSFQGX-UHFFFAOYSA-N
MW262.33 g/mol
LogP-0.35
Rot. Bonds2

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

1-(1,1-dioxothian-3-yl)-3-(oxolan-3-yl)urea (PubChem CID 104600923) has the molecular formula C10H18N2O4S and a molecular weight of 262.33 g/mol. Its IUPAC name is 1-(1,1-dioxothian-3-yl)-3-(oxolan-3-yl)urea.

Molecular Properties

Compound Name1-(1,1-dioxothian-3-yl)-3-(oxolan-3-yl)urea
PubChem CID104600923
Molecular FormulaC10H18N2O4S
Molecular Weight262.33 g/mol
Exact Mass262.10
IUPAC Name1-(1,1-dioxothian-3-yl)-3-(oxolan-3-yl)urea
SMILESO=C(NC1CCOC1)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C10H18N2O4S/c13-10(11-8-3-4-16-6-8)12-9-2-1-5-17(14,15)7-9/h8-9H,1-7H2,(H2,11,12,13)
InChIKeyPVAOTUYSSSFQGX-UHFFFAOYSA-N
XLogP-0.35
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-3-(oxolan-3-yl)urea
CID 115755745
1-cyclobutyl-3-(1,1-dioxothian-3-yl)urea
CID 104600925
1-cyclopentyl-3-(oxolan-3-yl)urea
CID 115758222
N-(1,1-dioxothian-3-yl)oxan-3-amine
CID 63923831
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(oxolan-3-yl)urea
CID 113321834
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
1-cyclobutyl-3-(oxan-4-yl)urea
CID 115617670
1-(3,3-dimethylcyclohexyl)-3-(oxolan-3-yl)urea
CID 116656982
4-[[(3S)-oxolan-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 166261092
1-(3-ethylcyclohexyl)-3-(oxolan-3-yl)urea
CID 115759113
4-[(1,1-dioxothian-3-yl)carbamoylamino]-4-oxobutanoic acid
CID 63922384
N-(1,1-dioxothian-3-yl)pyrrolidine-1-carboxamide
CID 115629618

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-3-yl)-3-(oxolan-3-yl)urea?
The IUPAC name of 1-(1,1-dioxothian-3-yl)-3-(oxolan-3-yl)urea (CID 104600923) is 1-(1,1-dioxothian-3-yl)-3-(oxolan-3-yl)urea.
What is the SMILES notation for 1-(1,1-dioxothian-3-yl)-3-(oxolan-3-yl)urea?
The canonical SMILES for 1-(1,1-dioxothian-3-yl)-3-(oxolan-3-yl)urea is O=C(NC1CCOC1)NC1CCCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothian-3-yl)-3-(oxolan-3-yl)urea?
The InChIKey is PVAOTUYSSSFQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O4S/c13-10(11-8-3-4-16-6-8)12-9-2-1-5-17(14,15)7-9/h8-9H,1-7H2,(H2,11,12,13).
What are the key properties of 1-(1,1-dioxothian-3-yl)-3-(oxolan-3-yl)urea?
1-(1,1-dioxothian-3-yl)-3-(oxolan-3-yl)urea has a molecular weight of 262.33 g/mol, XLogP of -0.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-3-yl)-3-(oxolan-3-yl)urea is sourced from PubChem (CID 104600923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).