1-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(oxan-4-yl)urea

C17H24N2O4S — CID 126435128

IUPAC1-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(oxan-4-yl)urea
SMILESO=C(NC1CCOCC1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H24N2O4S/c20-17(18-15-6-9-23-10-7-15)19(12-14-4-2-1-3-5-14)16-8-11-24(21,22)13-16/h1-5,15-16H,6-13H2,(H,18,20)/t16-/m0/s1
InChIKeyCUHNLHGKPIDJQX-INIZCTEOSA-N
MW352.46 g/mol
LogP1.56
Rot. Bonds4

About 1-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(oxan-4-yl)urea

1-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(oxan-4-yl)urea (PubChem CID 126435128) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is 1-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(oxan-4-yl)urea.

Molecular Properties

Compound Name1-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(oxan-4-yl)urea
PubChem CID126435128
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name1-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(oxan-4-yl)urea
SMILESO=C(NC1CCOCC1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H24N2O4S/c20-17(18-15-6-9-23-10-7-15)19(12-14-4-2-1-3-5-14)16-8-11-24(21,22)13-16/h1-5,15-16H,6-13H2,(H,18,20)/t16-/m0/s1
InChIKeyCUHNLHGKPIDJQX-INIZCTEOSA-N
XLogP1.56
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(oxan-4-yl)urea?
The IUPAC name of 1-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(oxan-4-yl)urea (CID 126435128) is 1-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(oxan-4-yl)urea.
What is the SMILES notation for 1-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(oxan-4-yl)urea?
The canonical SMILES for 1-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(oxan-4-yl)urea is O=C(NC1CCOCC1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(oxan-4-yl)urea?
The InChIKey is CUHNLHGKPIDJQX-INIZCTEOSA-N. The full InChI is InChI=1S/C17H24N2O4S/c20-17(18-15-6-9-23-10-7-15)19(12-14-4-2-1-3-5-14)16-8-11-24(21,22)13-16/h1-5,15-16H,6-13H2,(H,18,20)/t16-/m0/s1.
What are the key properties of 1-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(oxan-4-yl)urea?
1-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(oxan-4-yl)urea has a molecular weight of 352.46 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(oxan-4-yl)urea is sourced from PubChem (CID 126435128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).