1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]urea

C18H28N2O4S — CID 113213573

IUPAC1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]urea
SMILESCCN(C(=O)NCC(C)(C)c1ccc(OC)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H28N2O4S/c1-5-20(15-10-11-25(22,23)12-15)17(21)19-13-18(2,3)14-6-8-16(24-4)9-7-14/h6-9,15H,5,10-13H2,1-4H3,(H,19,21)
InChIKeyWQHMBEGJZPPLJB-UHFFFAOYSA-N
MW368.50 g/mol
LogP2.19
Rot. Bonds6

About 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]urea

1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]urea (PubChem CID 113213573) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]urea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]urea
PubChem CID113213573
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC Name1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]urea
SMILESCCN(C(=O)NCC(C)(C)c1ccc(OC)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H28N2O4S/c1-5-20(15-10-11-25(22,23)12-15)17(21)19-13-18(2,3)14-6-8-16(24-4)9-7-14/h6-9,15H,5,10-13H2,1-4H3,(H,19,21)
InChIKeyWQHMBEGJZPPLJB-UHFFFAOYSA-N
XLogP2.19
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea
CID 108907742
1-(1,1-dioxothiolan-3-yl)-3-[(4-ethoxyphenoxy)methyl]-1-ethylurea
CID 108890803
N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxybenzamide
CID 27309111
3-(3,5-dimethoxyphenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108869478
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]urea
CID 112971534
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[2-(4-methoxyphenyl)ethylamino]acetamide
CID 109001150
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methoxybenzamide
CID 18155646
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(4-methoxyphenyl)sulfanylpropanamide
CID 27971689
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-methyl-4-(4-methylphenyl)pentanamide
CID 110297646
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 55313924
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 2509803
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-methoxyanilino)pyrimidine-4-carboxamide
CID 109310142

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]urea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]urea (CID 113213573) is 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]urea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]urea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]urea is CCN(C(=O)NCC(C)(C)c1ccc(OC)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]urea?
The InChIKey is WQHMBEGJZPPLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-5-20(15-10-11-25(22,23)12-15)17(21)19-13-18(2,3)14-6-8-16(24-4)9-7-14/h6-9,15H,5,10-13H2,1-4H3,(H,19,21).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]urea?
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]urea has a molecular weight of 368.50 g/mol, XLogP of 2.19, 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-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]urea is sourced from PubChem (CID 113213573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).