1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(4-propan-2-ylphenoxy)ethyl]urea

C17H26N2O4S — CID 112972547

IUPAC1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(4-propan-2-ylphenoxy)ethyl]urea
SMILESCC(C)c1ccc(OCCNC(=O)N(C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H26N2O4S/c1-13(2)14-4-6-16(7-5-14)23-10-9-18-17(20)19(3)15-8-11-24(21,22)12-15/h4-7,13,15H,8-12H2,1-3H3,(H,18,20)
InChIKeyZXNTVODZSWMGJG-UHFFFAOYSA-N
MW354.47 g/mol
LogP2.02
Rot. Bonds6

About 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(4-propan-2-ylphenoxy)ethyl]urea

1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(4-propan-2-ylphenoxy)ethyl]urea (PubChem CID 112972547) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(4-propan-2-ylphenoxy)ethyl]urea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(4-propan-2-ylphenoxy)ethyl]urea
PubChem CID112972547
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(4-propan-2-ylphenoxy)ethyl]urea
SMILESCC(C)c1ccc(OCCNC(=O)N(C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H26N2O4S/c1-13(2)14-4-6-16(7-5-14)23-10-9-18-17(20)19(3)15-8-11-24(21,22)12-15/h4-7,13,15H,8-12H2,1-3H3,(H,18,20)
InChIKeyZXNTVODZSWMGJG-UHFFFAOYSA-N
XLogP2.02
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-chlorophenoxy)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylurea
CID 95152617
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 9060685
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 8598191
1-(1,1-dioxothiolan-3-yl)-3-[2-(4-methoxyphenyl)ethyl]-1-methylurea
CID 108901955
1-(1,1-dioxothiolan-3-yl)-3-(3,3-diphenylpropyl)-1-methylurea
CID 42885771
4-butoxy-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 40774105
N-[(3S)-1,1-dioxothiolan-3-yl]-4-pentoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 41064869
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 7259878
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 7259881
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 26008044
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[3-(furan-2-ylmethoxy)propyl]-1-methylurea
CID 94174512
2-(4-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 7259855

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(4-propan-2-ylphenoxy)ethyl]urea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(4-propan-2-ylphenoxy)ethyl]urea (CID 112972547) is 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(4-propan-2-ylphenoxy)ethyl]urea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(4-propan-2-ylphenoxy)ethyl]urea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(4-propan-2-ylphenoxy)ethyl]urea is CC(C)c1ccc(OCCNC(=O)N(C)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(4-propan-2-ylphenoxy)ethyl]urea?
The InChIKey is ZXNTVODZSWMGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-13(2)14-4-6-16(7-5-14)23-10-9-18-17(20)19(3)15-8-11-24(21,22)12-15/h4-7,13,15H,8-12H2,1-3H3,(H,18,20).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(4-propan-2-ylphenoxy)ethyl]urea?
1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(4-propan-2-ylphenoxy)ethyl]urea has a molecular weight of 354.47 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(4-propan-2-ylphenoxy)ethyl]urea is sourced from PubChem (CID 112972547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).