1-(1,1-dioxothiolan-3-yl)-1-(2-hydroxyethyl)-3-naphthalen-1-ylurea

C17H20N2O4S — CID 2906369

IUPAC1-(1,1-dioxothiolan-3-yl)-1-(2-hydroxyethyl)-3-naphthalen-1-ylurea
SMILESO=C(Nc1cccc2ccccc12)N(CCO)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H20N2O4S/c20-10-9-19(14-8-11-24(22,23)12-14)17(21)18-16-7-3-5-13-4-1-2-6-15(13)16/h1-7,14,20H,8-12H2,(H,18,21)
InChIKeyDNFMGFUJVOHDNA-UHFFFAOYSA-N
MW348.42 g/mol
LogP1.85
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-1-(2-hydroxyethyl)-3-naphthalen-1-ylurea

1-(1,1-dioxothiolan-3-yl)-1-(2-hydroxyethyl)-3-naphthalen-1-ylurea (PubChem CID 2906369) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-1-(2-hydroxyethyl)-3-naphthalen-1-ylurea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-1-(2-hydroxyethyl)-3-naphthalen-1-ylurea
PubChem CID2906369
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name1-(1,1-dioxothiolan-3-yl)-1-(2-hydroxyethyl)-3-naphthalen-1-ylurea
SMILESO=C(Nc1cccc2ccccc12)N(CCO)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H20N2O4S/c20-10-9-19(14-8-11-24(22,23)12-14)17(21)18-16-7-3-5-13-4-1-2-6-15(13)16/h1-7,14,20H,8-12H2,(H,18,21)
InChIKeyDNFMGFUJVOHDNA-UHFFFAOYSA-N
XLogP1.85
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-(2-hydroxyethyl)-3-naphthalen-1-ylurea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-(2-hydroxyethyl)-3-naphthalen-1-ylurea (CID 2906369) is 1-(1,1-dioxothiolan-3-yl)-1-(2-hydroxyethyl)-3-naphthalen-1-ylurea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-1-(2-hydroxyethyl)-3-naphthalen-1-ylurea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-1-(2-hydroxyethyl)-3-naphthalen-1-ylurea is O=C(Nc1cccc2ccccc12)N(CCO)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-1-(2-hydroxyethyl)-3-naphthalen-1-ylurea?
The InChIKey is DNFMGFUJVOHDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c20-10-9-19(14-8-11-24(22,23)12-14)17(21)18-16-7-3-5-13-4-1-2-6-15(13)16/h1-7,14,20H,8-12H2,(H,18,21).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-1-(2-hydroxyethyl)-3-naphthalen-1-ylurea?
1-(1,1-dioxothiolan-3-yl)-1-(2-hydroxyethyl)-3-naphthalen-1-ylurea has a molecular weight of 348.42 g/mol, XLogP of 1.85, 4 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)-1-(2-hydroxyethyl)-3-naphthalen-1-ylurea is sourced from PubChem (CID 2906369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).