1-[2-(3-chlorophenoxy)ethyl]-1-methyl-3-[3-(oxan-4-ylsulfanylmethyl)phenyl]urea

C22H27ClN2O3S — CID 86962699

IUPAC1-[2-(3-chlorophenoxy)ethyl]-1-methyl-3-[3-(oxan-4-ylsulfanylmethyl)phenyl]urea
SMILESCN(CCOc1cccc(Cl)c1)C(=O)Nc1cccc(CSC2CCOCC2)c1
InChIInChI=1S/C22H27ClN2O3S/c1-25(10-13-28-20-7-3-5-18(23)15-20)22(26)24-19-6-2-4-17(14-19)16-29-21-8-11-27-12-9-21/h2-7,14-15,21H,8-13,16H2,1H3,(H,24,26)
InChIKeyVOPVRCGXSDPWOV-UHFFFAOYSA-N
MW434.99 g/mol
LogP5.29
Rot. Bonds8

About 1-[2-(3-chlorophenoxy)ethyl]-1-methyl-3-[3-(oxan-4-ylsulfanylmethyl)phenyl]urea

1-[2-(3-chlorophenoxy)ethyl]-1-methyl-3-[3-(oxan-4-ylsulfanylmethyl)phenyl]urea (PubChem CID 86962699) has the molecular formula C22H27ClN2O3S and a molecular weight of 434.99 g/mol. Its IUPAC name is 1-[2-(3-chlorophenoxy)ethyl]-1-methyl-3-[3-(oxan-4-ylsulfanylmethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(3-chlorophenoxy)ethyl]-1-methyl-3-[3-(oxan-4-ylsulfanylmethyl)phenyl]urea
PubChem CID86962699
Molecular FormulaC22H27ClN2O3S
Molecular Weight434.99 g/mol
Exact Mass434.14
IUPAC Name1-[2-(3-chlorophenoxy)ethyl]-1-methyl-3-[3-(oxan-4-ylsulfanylmethyl)phenyl]urea
SMILESCN(CCOc1cccc(Cl)c1)C(=O)Nc1cccc(CSC2CCOCC2)c1
InChIInChI=1S/C22H27ClN2O3S/c1-25(10-13-28-20-7-3-5-18(23)15-20)22(26)24-19-6-2-4-17(14-19)16-29-21-8-11-27-12-9-21/h2-7,14-15,21H,8-13,16H2,1H3,(H,24,26)
InChIKeyVOPVRCGXSDPWOV-UHFFFAOYSA-N
XLogP5.29
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.99
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3-chlorophenoxy)ethyl]-3-(3-chlorophenyl)-1-methylurea
CID 24528515
4-chloro-2-methoxy-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide
CID 86961557
3-[[3-(cyclohexylsulfanylmethyl)phenyl]carbamoyl-methylamino]propanoic acid
CID 122084918
(E)-3-(4-ethoxyphenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]prop-2-enamide
CID 86961651
4-(4-chlorophenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-4-oxobutanamide
CID 86962233
3-(2-ethoxyphenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide
CID 86961736
3-(2-methylphenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide
CID 86961556
2-amino-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide
CID 119945597
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]furan-3-carboxamide
CID 71875712
1-[2-(3-chlorophenoxy)ethyl]-3-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea
CID 94173435
6-(diethylamino)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]pyridine-3-carboxamide
CID 86961518
1-[2-(4-methoxyphenoxy)ethyl]-3-(3-methoxyphenyl)-1-methylurea
CID 51328279

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenoxy)ethyl]-1-methyl-3-[3-(oxan-4-ylsulfanylmethyl)phenyl]urea?
The IUPAC name of 1-[2-(3-chlorophenoxy)ethyl]-1-methyl-3-[3-(oxan-4-ylsulfanylmethyl)phenyl]urea (CID 86962699) is 1-[2-(3-chlorophenoxy)ethyl]-1-methyl-3-[3-(oxan-4-ylsulfanylmethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(3-chlorophenoxy)ethyl]-1-methyl-3-[3-(oxan-4-ylsulfanylmethyl)phenyl]urea?
The canonical SMILES for 1-[2-(3-chlorophenoxy)ethyl]-1-methyl-3-[3-(oxan-4-ylsulfanylmethyl)phenyl]urea is CN(CCOc1cccc(Cl)c1)C(=O)Nc1cccc(CSC2CCOCC2)c1.
What is the InChIKey of 1-[2-(3-chlorophenoxy)ethyl]-1-methyl-3-[3-(oxan-4-ylsulfanylmethyl)phenyl]urea?
The InChIKey is VOPVRCGXSDPWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O3S/c1-25(10-13-28-20-7-3-5-18(23)15-20)22(26)24-19-6-2-4-17(14-19)16-29-21-8-11-27-12-9-21/h2-7,14-15,21H,8-13,16H2,1H3,(H,24,26).
What are the key properties of 1-[2-(3-chlorophenoxy)ethyl]-1-methyl-3-[3-(oxan-4-ylsulfanylmethyl)phenyl]urea?
1-[2-(3-chlorophenoxy)ethyl]-1-methyl-3-[3-(oxan-4-ylsulfanylmethyl)phenyl]urea has a molecular weight of 434.99 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenoxy)ethyl]-1-methyl-3-[3-(oxan-4-ylsulfanylmethyl)phenyl]urea is sourced from PubChem (CID 86962699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).