1-(1,1-dioxothiolan-3-yl)-3-[3-(2-fluorophenyl)propyl]-1-(2-hydroxyethyl)urea

C16H23FN2O4S — CID 122566206

IUPAC1-(1,1-dioxothiolan-3-yl)-3-[3-(2-fluorophenyl)propyl]-1-(2-hydroxyethyl)urea
SMILESO=C(NCCCc1ccccc1F)N(CCO)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H23FN2O4S/c17-15-6-2-1-4-13(15)5-3-8-18-16(21)19(9-10-20)14-7-11-24(22,23)12-14/h1-2,4,6,14,20H,3,5,7-12H2,(H,18,21)
InChIKeyTUEBKYNANMTQGO-UHFFFAOYSA-N
MW358.44 g/mol
LogP0.95
Rot. Bonds7

About 1-(1,1-dioxothiolan-3-yl)-3-[3-(2-fluorophenyl)propyl]-1-(2-hydroxyethyl)urea

1-(1,1-dioxothiolan-3-yl)-3-[3-(2-fluorophenyl)propyl]-1-(2-hydroxyethyl)urea (PubChem CID 122566206) has the molecular formula C16H23FN2O4S and a molecular weight of 358.44 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-[3-(2-fluorophenyl)propyl]-1-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-[3-(2-fluorophenyl)propyl]-1-(2-hydroxyethyl)urea
PubChem CID122566206
Molecular FormulaC16H23FN2O4S
Molecular Weight358.44 g/mol
Exact Mass358.14
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-[3-(2-fluorophenyl)propyl]-1-(2-hydroxyethyl)urea
SMILESO=C(NCCCc1ccccc1F)N(CCO)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H23FN2O4S/c17-15-6-2-1-4-13(15)5-3-8-18-16(21)19(9-10-20)14-7-11-24(22,23)12-14/h1-2,4,6,14,20H,3,5,7-12H2,(H,18,21)
InChIKeyTUEBKYNANMTQGO-UHFFFAOYSA-N
XLogP0.95
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 84583970
CID 71900528
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CID 96540550
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CID 132324938
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CID 67627173
CID 67627173
CID 69751395
CID 69751395
CID 69751396
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CID 69751397
CID 69751397

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[3-(2-fluorophenyl)propyl]-1-(2-hydroxyethyl)urea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[3-(2-fluorophenyl)propyl]-1-(2-hydroxyethyl)urea (CID 122566206) is 1-(1,1-dioxothiolan-3-yl)-3-[3-(2-fluorophenyl)propyl]-1-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-[3-(2-fluorophenyl)propyl]-1-(2-hydroxyethyl)urea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-[3-(2-fluorophenyl)propyl]-1-(2-hydroxyethyl)urea is O=C(NCCCc1ccccc1F)N(CCO)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-[3-(2-fluorophenyl)propyl]-1-(2-hydroxyethyl)urea?
The InChIKey is TUEBKYNANMTQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O4S/c17-15-6-2-1-4-13(15)5-3-8-18-16(21)19(9-10-20)14-7-11-24(22,23)12-14/h1-2,4,6,14,20H,3,5,7-12H2,(H,18,21).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-[3-(2-fluorophenyl)propyl]-1-(2-hydroxyethyl)urea?
1-(1,1-dioxothiolan-3-yl)-3-[3-(2-fluorophenyl)propyl]-1-(2-hydroxyethyl)urea has a molecular weight of 358.44 g/mol, XLogP of 0.95, 7 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)-3-[3-(2-fluorophenyl)propyl]-1-(2-hydroxyethyl)urea is sourced from PubChem (CID 122566206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).