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

C12H16N2O3S — CID 3152348

IUPAC1-benzyl-3-(1,1-dioxothiolan-3-yl)urea
SMILESO=C(NCc1ccccc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H16N2O3S/c15-12(13-8-10-4-2-1-3-5-10)14-11-6-7-18(16,17)9-11/h1-5,11H,6-9H2,(H2,13,14,15)
InChIKeyMLHDOYGWKMPCSI-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.67
Rot. Bonds3

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

1-benzyl-3-(1,1-dioxothiolan-3-yl)urea (PubChem CID 3152348) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 1-benzyl-3-(1,1-dioxothiolan-3-yl)urea.

Molecular Properties

Compound Name1-benzyl-3-(1,1-dioxothiolan-3-yl)urea
PubChem CID3152348
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name1-benzyl-3-(1,1-dioxothiolan-3-yl)urea
SMILESO=C(NCc1ccccc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H16N2O3S/c15-12(13-8-10-4-2-1-3-5-10)14-11-6-7-18(16,17)9-11/h1-5,11H,6-9H2,(H2,13,14,15)
InChIKeyMLHDOYGWKMPCSI-UHFFFAOYSA-N
XLogP0.67
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(1,1-dioxothiolan-3-yl)urea?
The IUPAC name of 1-benzyl-3-(1,1-dioxothiolan-3-yl)urea (CID 3152348) is 1-benzyl-3-(1,1-dioxothiolan-3-yl)urea.
What is the SMILES notation for 1-benzyl-3-(1,1-dioxothiolan-3-yl)urea?
The canonical SMILES for 1-benzyl-3-(1,1-dioxothiolan-3-yl)urea is O=C(NCc1ccccc1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-benzyl-3-(1,1-dioxothiolan-3-yl)urea?
The InChIKey is MLHDOYGWKMPCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c15-12(13-8-10-4-2-1-3-5-10)14-11-6-7-18(16,17)9-11/h1-5,11H,6-9H2,(H2,13,14,15).
What are the key properties of 1-benzyl-3-(1,1-dioxothiolan-3-yl)urea?
1-benzyl-3-(1,1-dioxothiolan-3-yl)urea has a molecular weight of 268.34 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(1,1-dioxothiolan-3-yl)urea is sourced from PubChem (CID 3152348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).