1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(6-phenoxy-3-pyridinyl)urea

C18H21N3O4S — CID 97454774

IUPAC1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(6-phenoxy-3-pyridinyl)urea
SMILESCCN(C(=O)Nc1ccc(Oc2ccccc2)nc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H21N3O4S/c1-2-21(15-10-11-26(23,24)13-15)18(22)20-14-8-9-17(19-12-14)25-16-6-4-3-5-7-16/h3-9,12,15H,2,10-11,13H2,1H3,(H,20,22)/t15-/m1/s1
InChIKeyHEXQEGIDDNDZDF-OAHLLOKOSA-N
MW375.45 g/mol
LogP2.91
Rot. Bonds5

About 1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(6-phenoxy-3-pyridinyl)urea

1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(6-phenoxy-3-pyridinyl)urea (PubChem CID 97454774) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(6-phenoxy-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(6-phenoxy-3-pyridinyl)urea
PubChem CID97454774
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(6-phenoxy-3-pyridinyl)urea
SMILESCCN(C(=O)Nc1ccc(Oc2ccccc2)nc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H21N3O4S/c1-2-21(15-10-11-26(23,24)13-15)18(22)20-14-8-9-17(19-12-14)25-16-6-4-3-5-7-16/h3-9,12,15H,2,10-11,13H2,1H3,(H,20,22)/t15-/m1/s1
InChIKeyHEXQEGIDDNDZDF-OAHLLOKOSA-N
XLogP2.91
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(6-phenoxy-3-pyridinyl)urea with MolForge

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-fluorophenyl)urea
CID 108866926
3-(3,5-dimethoxyphenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108869478
methyl 4-[[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]amino]benzoate
CID 108989838
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-prop-2-enylurea
CID 97319991
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-pyrrol-1-ylphenyl)urea
CID 108886793
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(9H-fluoren-2-yl)urea
CID 131908673
methyl 3-[[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]amino]benzoate
CID 108989837
(3S)-N-[6-(3-ethylphenoxy)-3-pyridinyl]-1,1-dioxothiolane-3-carboxamide
CID 94008813
N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]-2-phenoxyacetamide
CID 113013692
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[3-(trifluoromethyl)phenyl]urea
CID 108989832
3-(2,6-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108989871
6-(3-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-propylpyridine-3-carboxamide
CID 55771012

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(6-phenoxy-3-pyridinyl)urea?
The IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(6-phenoxy-3-pyridinyl)urea (CID 97454774) is 1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(6-phenoxy-3-pyridinyl)urea.
What is the SMILES notation for 1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(6-phenoxy-3-pyridinyl)urea?
The canonical SMILES for 1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(6-phenoxy-3-pyridinyl)urea is CCN(C(=O)Nc1ccc(Oc2ccccc2)nc1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(6-phenoxy-3-pyridinyl)urea?
The InChIKey is HEXQEGIDDNDZDF-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-2-21(15-10-11-26(23,24)13-15)18(22)20-14-8-9-17(19-12-14)25-16-6-4-3-5-7-16/h3-9,12,15H,2,10-11,13H2,1H3,(H,20,22)/t15-/m1/s1.
What are the key properties of 1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(6-phenoxy-3-pyridinyl)urea?
1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(6-phenoxy-3-pyridinyl)urea has a molecular weight of 375.45 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(6-phenoxy-3-pyridinyl)urea is sourced from PubChem (CID 97454774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).