1-[(1,1-dioxothiolan-3-yl)methyl]-3-(oxolan-3-yl)urea

C10H18N2O4S — CID 113321834

IUPAC1-[(1,1-dioxothiolan-3-yl)methyl]-3-(oxolan-3-yl)urea
SMILESO=C(NCC1CCS(=O)(=O)C1)NC1CCOC1
InChIInChI=1S/C10H18N2O4S/c13-10(12-9-1-3-16-6-9)11-5-8-2-4-17(14,15)7-8/h8-9H,1-7H2,(H2,11,12,13)
InChIKeyNMMOHCDTBPVYMF-UHFFFAOYSA-N
MW262.33 g/mol
LogP-0.49
Rot. Bonds3

About 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(oxolan-3-yl)urea

1-[(1,1-dioxothiolan-3-yl)methyl]-3-(oxolan-3-yl)urea (PubChem CID 113321834) has the molecular formula C10H18N2O4S and a molecular weight of 262.33 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(oxolan-3-yl)urea.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-(oxolan-3-yl)urea
PubChem CID113321834
Molecular FormulaC10H18N2O4S
Molecular Weight262.33 g/mol
Exact Mass262.10
IUPAC Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-(oxolan-3-yl)urea
SMILESO=C(NCC1CCS(=O)(=O)C1)NC1CCOC1
InChIInChI=1S/C10H18N2O4S/c13-10(12-9-1-3-16-6-9)11-5-8-2-4-17(14,15)7-8/h8-9H,1-7H2,(H2,11,12,13)
InChIKeyNMMOHCDTBPVYMF-UHFFFAOYSA-N
XLogP-0.49
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 5-0.49
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-(oxan-3-ylmethyl)-3-(oxolan-3-yl)urea
CID 115758905
N-[(1,1-dioxothiolan-3-yl)methyl]-1-(oxolan-3-yl)methanamine
CID 61058397
1-(1-acetylpiperidin-4-yl)-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea
CID 95159121
1-(1,1-dioxothian-3-yl)-3-(oxolan-3-yl)urea
CID 104600923
1-(oxolan-3-yl)-3-(thiolan-3-ylmethyl)urea
CID 107295552
1-[(1-ethylpiperidin-4-yl)methyl]-3-(oxolan-3-yl)urea
CID 113321980
1-(azetidin-3-yl)-3-[(1,1-dioxothian-3-yl)methyl]urea
CID 117235143
1-[(3R)-oxolan-3-yl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-ylmethyl)urea
CID 154765265
1-(morpholin-3-ylmethyl)-3-(oxolan-3-yl)urea
CID 103548783
3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]propanoic acid
CID 62131103
1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]urea
CID 94021388

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(oxolan-3-yl)urea?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(oxolan-3-yl)urea (CID 113321834) is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(oxolan-3-yl)urea.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(oxolan-3-yl)urea?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(oxolan-3-yl)urea is O=C(NCC1CCS(=O)(=O)C1)NC1CCOC1.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(oxolan-3-yl)urea?
The InChIKey is NMMOHCDTBPVYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O4S/c13-10(12-9-1-3-16-6-9)11-5-8-2-4-17(14,15)7-8/h8-9H,1-7H2,(H2,11,12,13).
What are the key properties of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-(oxolan-3-yl)urea?
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(oxolan-3-yl)urea has a molecular weight of 262.33 g/mol, XLogP of -0.49, 3 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)methyl]-3-(oxolan-3-yl)urea is sourced from PubChem (CID 113321834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).