1-(1,1-dioxothiolan-3-yl)-3-(3,3-diphenylpropyl)-1-methylurea

C21H26N2O3S — CID 42885771

IUPAC1-(1,1-dioxothiolan-3-yl)-3-(3,3-diphenylpropyl)-1-methylurea
SMILESCN(C(=O)NCCC(c1ccccc1)c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H26N2O3S/c1-23(19-13-15-27(25,26)16-19)21(24)22-14-12-20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,19-20H,12-16H2,1H3,(H,22,24)
InChIKeyVJKJBSLHCICELX-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.04
Rot. Bonds6

About 1-(1,1-dioxothiolan-3-yl)-3-(3,3-diphenylpropyl)-1-methylurea

1-(1,1-dioxothiolan-3-yl)-3-(3,3-diphenylpropyl)-1-methylurea (PubChem CID 42885771) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-(3,3-diphenylpropyl)-1-methylurea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-(3,3-diphenylpropyl)-1-methylurea
PubChem CID42885771
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-(3,3-diphenylpropyl)-1-methylurea
SMILESCN(C(=O)NCCC(c1ccccc1)c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H26N2O3S/c1-23(19-13-15-27(25,26)16-19)21(24)22-14-12-20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,19-20H,12-16H2,1H3,(H,22,24)
InChIKeyVJKJBSLHCICELX-UHFFFAOYSA-N
XLogP3.04
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-[3-(pyridin-2-ylamino)propyl]urea
CID 94173433
1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(4-propan-2-ylphenoxy)ethyl]urea
CID 112972547
1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(3-methylphenyl)propyl]urea
CID 75422159
1-(1,1-dioxothiolan-3-yl)-3-(3,3-diphenylpropyl)urea
CID 47016194
2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]acetic acid
CID 43649063
3-(2-cyclohexylethyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 108888590
2-[benzhydryl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 46614350
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-phenyl-2-phenylsulfanylacetamide
CID 51274597
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[(1S)-2-methyl-1-phenylpropyl]amino]propanamide
CID 124824463
1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-pyrrolidin-1-ylethyl)urea
CID 71893997
benzhydryl-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]azanium
CID 9445960
1-(1,1-dioxothiolan-3-yl)-3-[2-(4-methoxyphenyl)ethyl]-1-methylurea
CID 108901955

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(3,3-diphenylpropyl)-1-methylurea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(3,3-diphenylpropyl)-1-methylurea (CID 42885771) is 1-(1,1-dioxothiolan-3-yl)-3-(3,3-diphenylpropyl)-1-methylurea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-(3,3-diphenylpropyl)-1-methylurea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-(3,3-diphenylpropyl)-1-methylurea is CN(C(=O)NCCC(c1ccccc1)c1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-(3,3-diphenylpropyl)-1-methylurea?
The InChIKey is VJKJBSLHCICELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-23(19-13-15-27(25,26)16-19)21(24)22-14-12-20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,19-20H,12-16H2,1H3,(H,22,24).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-(3,3-diphenylpropyl)-1-methylurea?
1-(1,1-dioxothiolan-3-yl)-3-(3,3-diphenylpropyl)-1-methylurea has a molecular weight of 386.52 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-(3,3-diphenylpropyl)-1-methylurea is sourced from PubChem (CID 42885771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).