1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea

C17H24N4O4S — CID 125157042

IUPAC1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea
SMILESCCN(C(=O)Nc1cccc(N2CCN(C)C2=O)c1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H24N4O4S/c1-3-20(15-7-10-26(24,25)12-15)16(22)18-13-5-4-6-14(11-13)21-9-8-19(2)17(21)23/h4-6,11,15H,3,7-10,12H2,1-2H3,(H,18,22)/t15-/m1/s1
InChIKeyBIWMPURPRDMFLL-OAHLLOKOSA-N
MW380.47 g/mol
LogP1.60
Rot. Bonds4

About 1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea

1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea (PubChem CID 125157042) has the molecular formula C17H24N4O4S and a molecular weight of 380.47 g/mol. Its IUPAC name is 1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea
PubChem CID125157042
Molecular FormulaC17H24N4O4S
Molecular Weight380.47 g/mol
Exact Mass380.15
IUPAC Name1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea
SMILESCCN(C(=O)Nc1cccc(N2CCN(C)C2=O)c1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H24N4O4S/c1-3-20(15-7-10-26(24,25)12-15)16(22)18-13-5-4-6-14(11-13)21-9-8-19(2)17(21)23/h4-6,11,15H,3,7-10,12H2,1-2H3,(H,18,22)/t15-/m1/s1
InChIKeyBIWMPURPRDMFLL-OAHLLOKOSA-N
XLogP1.60
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea with MolForge

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Related Compounds

methyl 3-[[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]amino]benzoate
CID 108989837
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[3-(trifluoromethyl)phenyl]urea
CID 108989832
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-(4-fluorophenyl)urea
CID 108866926
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(9H-fluoren-2-yl)urea
CID 131908673
3-(2,6-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108989871
3-(3,5-dimethoxyphenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108869478
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872608
methyl 4-[[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]amino]benzoate
CID 108989838
N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide
CID 108526938
N-(3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108950152
1-(1,1-dioxothiolan-3-yl)-3-(3-fluorophenyl)-1-(2-hydroxyethyl)urea
CID 75391286

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea?
The IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea (CID 125157042) is 1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea.
What is the SMILES notation for 1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea?
The canonical SMILES for 1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea is CCN(C(=O)Nc1cccc(N2CCN(C)C2=O)c1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea?
The InChIKey is BIWMPURPRDMFLL-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H24N4O4S/c1-3-20(15-7-10-26(24,25)12-15)16(22)18-13-5-4-6-14(11-13)21-9-8-19(2)17(21)23/h4-6,11,15H,3,7-10,12H2,1-2H3,(H,18,22)/t15-/m1/s1.
What are the key properties of 1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea?
1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea has a molecular weight of 380.47 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea is sourced from PubChem (CID 125157042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).