3-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea

C17H22Cl2N2O3S — CID 166332697

IUPAC3-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea
SMILESCN(C(=O)NC1(Cc2ccc(Cl)cc2Cl)CCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H22Cl2N2O3S/c1-21(14-5-8-25(23,24)11-14)16(22)20-17(6-2-7-17)10-12-3-4-13(18)9-15(12)19/h3-4,9,14H,2,5-8,10-11H2,1H3,(H,20,22)
InChIKeyLVMIFTPKTMVWPC-UHFFFAOYSA-N
MW405.35 g/mol
LogP3.29
Rot. Bonds4

About 3-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea

3-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea (PubChem CID 166332697) has the molecular formula C17H22Cl2N2O3S and a molecular weight of 405.35 g/mol. Its IUPAC name is 3-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea.

Molecular Properties

Compound Name3-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea
PubChem CID166332697
Molecular FormulaC17H22Cl2N2O3S
Molecular Weight405.35 g/mol
Exact Mass404.07
IUPAC Name3-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea
SMILESCN(C(=O)NC1(Cc2ccc(Cl)cc2Cl)CCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H22Cl2N2O3S/c1-21(14-5-8-25(23,24)11-14)16(22)20-17(6-2-7-17)10-12-3-4-13(18)9-15(12)19/h3-4,9,14H,2,5-8,10-11H2,1H3,(H,20,22)
InChIKeyLVMIFTPKTMVWPC-UHFFFAOYSA-N
XLogP3.29
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.35
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 108989449
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
CID 6600431
N'-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]oxamide
CID 167981612
N-(2,4-dichlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methylpropanediamide
CID 108949278
2-[2-(2,4-dichlorophenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 109003507
2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 51238233
2-(5-chloro-2-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 110767252
2-(2-chloro-4-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 110769973
3-[2-(4-chlorophenoxy)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylurea
CID 95152617
2-[(2,4-dichlorophenyl)methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 9196797
2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 26646962
2-(6-chloropyrazin-2-yl)oxy-N-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]acetamide
CID 166332649

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea?
The IUPAC name of 3-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea (CID 166332697) is 3-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea.
What is the SMILES notation for 3-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea?
The canonical SMILES for 3-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea is CN(C(=O)NC1(Cc2ccc(Cl)cc2Cl)CCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea?
The InChIKey is LVMIFTPKTMVWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N2O3S/c1-21(14-5-8-25(23,24)11-14)16(22)20-17(6-2-7-17)10-12-3-4-13(18)9-15(12)19/h3-4,9,14H,2,5-8,10-11H2,1H3,(H,20,22).
What are the key properties of 3-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea?
3-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea has a molecular weight of 405.35 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea is sourced from PubChem (CID 166332697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).