1-(1,1-dioxothian-4-yl)-3-[3-(3-methoxyphenyl)phenyl]-1-methylurea

C20H24N2O4S — CID 118793325

IUPAC1-(1,1-dioxothian-4-yl)-3-[3-(3-methoxyphenyl)phenyl]-1-methylurea
SMILESCOc1cccc(-c2cccc(NC(=O)N(C)C3CCS(=O)(=O)CC3)c2)c1
InChIInChI=1S/C20H24N2O4S/c1-22(18-9-11-27(24,25)12-10-18)20(23)21-17-7-3-5-15(13-17)16-6-4-8-19(14-16)26-2/h3-8,13-14,18H,9-12H2,1-2H3,(H,21,23)
InChIKeyRFQWKLZOUQIDMN-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.40
Rot. Bonds4

About 1-(1,1-dioxothian-4-yl)-3-[3-(3-methoxyphenyl)phenyl]-1-methylurea

1-(1,1-dioxothian-4-yl)-3-[3-(3-methoxyphenyl)phenyl]-1-methylurea (PubChem CID 118793325) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is 1-(1,1-dioxothian-4-yl)-3-[3-(3-methoxyphenyl)phenyl]-1-methylurea.

Molecular Properties

Compound Name1-(1,1-dioxothian-4-yl)-3-[3-(3-methoxyphenyl)phenyl]-1-methylurea
PubChem CID118793325
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name1-(1,1-dioxothian-4-yl)-3-[3-(3-methoxyphenyl)phenyl]-1-methylurea
SMILESCOc1cccc(-c2cccc(NC(=O)N(C)C3CCS(=O)(=O)CC3)c2)c1
InChIInChI=1S/C20H24N2O4S/c1-22(18-9-11-27(24,25)12-10-18)20(23)21-17-7-3-5-15(13-17)16-6-4-8-19(14-16)26-2/h3-8,13-14,18H,9-12H2,1-2H3,(H,21,23)
InChIKeyRFQWKLZOUQIDMN-UHFFFAOYSA-N
XLogP3.40
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(3-methoxyphenyl)phenyl]-1-methyl-1-[(3R)-1-methylpyrrolidin-3-yl]urea
CID 97277934
1-(azetidin-3-yl)-3-(3-methoxyphenyl)-1-methylurea
CID 66187335
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)acetamide
CID 51182938
1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-methoxyphenyl)thiourea
CID 8600073
1-[(1R,2R)-2-hydroxycyclohexyl]-3-(3-methoxyphenyl)-1-methylurea
CID 99635550
3-[3-(aminomethyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 43649035
5-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)pyridine-2-carboxamide
CID 109193321
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)pyrimidine-4-carboxamide
CID 109309331
N-[3-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]acetamide
CID 108884073
3-(3-hydroxyphenyl)-1-methyl-1-(1-methylpiperidin-4-yl)urea
CID 108895704
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3-methoxyphenoxy)-N-methylacetamide
CID 7090839
(2S)-2-(hydroxymethyl)-N-[3-(3-methoxyphenyl)phenyl]pyrrolidine-1-carboxamide
CID 72849322

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-4-yl)-3-[3-(3-methoxyphenyl)phenyl]-1-methylurea?
The IUPAC name of 1-(1,1-dioxothian-4-yl)-3-[3-(3-methoxyphenyl)phenyl]-1-methylurea (CID 118793325) is 1-(1,1-dioxothian-4-yl)-3-[3-(3-methoxyphenyl)phenyl]-1-methylurea.
What is the SMILES notation for 1-(1,1-dioxothian-4-yl)-3-[3-(3-methoxyphenyl)phenyl]-1-methylurea?
The canonical SMILES for 1-(1,1-dioxothian-4-yl)-3-[3-(3-methoxyphenyl)phenyl]-1-methylurea is COc1cccc(-c2cccc(NC(=O)N(C)C3CCS(=O)(=O)CC3)c2)c1.
What is the InChIKey of 1-(1,1-dioxothian-4-yl)-3-[3-(3-methoxyphenyl)phenyl]-1-methylurea?
The InChIKey is RFQWKLZOUQIDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-22(18-9-11-27(24,25)12-10-18)20(23)21-17-7-3-5-15(13-17)16-6-4-8-19(14-16)26-2/h3-8,13-14,18H,9-12H2,1-2H3,(H,21,23).
What are the key properties of 1-(1,1-dioxothian-4-yl)-3-[3-(3-methoxyphenyl)phenyl]-1-methylurea?
1-(1,1-dioxothian-4-yl)-3-[3-(3-methoxyphenyl)phenyl]-1-methylurea has a molecular weight of 388.49 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-4-yl)-3-[3-(3-methoxyphenyl)phenyl]-1-methylurea is sourced from PubChem (CID 118793325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).