1-[1-(3,4-dichlorophenyl)ethyl]-3-(1-methylsulfinylpropan-2-yl)urea

C13H18Cl2N2O2S — CID 75520506

IUPAC1-[1-(3,4-dichlorophenyl)ethyl]-3-(1-methylsulfinylpropan-2-yl)urea
SMILESCC(CS(C)=O)NC(=O)NC(C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H18Cl2N2O2S/c1-8(7-20(3)19)16-13(18)17-9(2)10-4-5-11(14)12(15)6-10/h4-6,8-9H,7H2,1-3H3,(H2,16,17,18)
InChIKeyAXMZLXYSZVWVEG-UHFFFAOYSA-N
MW337.27 g/mol
LogP3.12
Rot. Bonds5

About 1-[1-(3,4-dichlorophenyl)ethyl]-3-(1-methylsulfinylpropan-2-yl)urea

1-[1-(3,4-dichlorophenyl)ethyl]-3-(1-methylsulfinylpropan-2-yl)urea (PubChem CID 75520506) has the molecular formula C13H18Cl2N2O2S and a molecular weight of 337.27 g/mol. Its IUPAC name is 1-[1-(3,4-dichlorophenyl)ethyl]-3-(1-methylsulfinylpropan-2-yl)urea.

Molecular Properties

Compound Name1-[1-(3,4-dichlorophenyl)ethyl]-3-(1-methylsulfinylpropan-2-yl)urea
PubChem CID75520506
Molecular FormulaC13H18Cl2N2O2S
Molecular Weight337.27 g/mol
Exact Mass336.05
IUPAC Name1-[1-(3,4-dichlorophenyl)ethyl]-3-(1-methylsulfinylpropan-2-yl)urea
SMILESCC(CS(C)=O)NC(=O)NC(C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H18Cl2N2O2S/c1-8(7-20(3)19)16-13(18)17-9(2)10-4-5-11(14)12(15)6-10/h4-6,8-9H,7H2,1-3H3,(H2,16,17,18)
InChIKeyAXMZLXYSZVWVEG-UHFFFAOYSA-N
XLogP3.12
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.27
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea
CID 99820692
1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]urea
CID 99820693
3-amino-N-[1-(3,4-dichlorophenyl)ethyl]-2-methylpropanamide
CID 62669661
4-amino-N-[1-(3,4-dichlorophenyl)ethyl]-2-methylbutanamide
CID 80543571
3-amino-4-[1-(3,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid
CID 64896143
N-[1-(3,4-dichlorophenyl)ethyl]-3-(ethylamino)butanamide
CID 62839086
2-amino-N-[1-(3,4-dichlorophenyl)ethyl]pentanamide
CID 61249825
(2R)-2-amino-N-[1-(3,4-dichlorophenyl)ethyl]pentanamide
CID 103794045
N-[1-(3,4-dichlorophenyl)ethyl]-2,2,2-trifluoroacetamide
CID 62490766
5-[1-(3,4-dichlorophenyl)ethylamino]-3-methyl-5-oxopentanoic acid
CID 62965218
2-[[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]amino]-N-methylacetamide
CID 8772386
N-[(1R)-1-(3,4-dichlorophenyl)ethyl]benzamide
CID 793526

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dichlorophenyl)ethyl]-3-(1-methylsulfinylpropan-2-yl)urea?
The IUPAC name of 1-[1-(3,4-dichlorophenyl)ethyl]-3-(1-methylsulfinylpropan-2-yl)urea (CID 75520506) is 1-[1-(3,4-dichlorophenyl)ethyl]-3-(1-methylsulfinylpropan-2-yl)urea.
What is the SMILES notation for 1-[1-(3,4-dichlorophenyl)ethyl]-3-(1-methylsulfinylpropan-2-yl)urea?
The canonical SMILES for 1-[1-(3,4-dichlorophenyl)ethyl]-3-(1-methylsulfinylpropan-2-yl)urea is CC(CS(C)=O)NC(=O)NC(C)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[1-(3,4-dichlorophenyl)ethyl]-3-(1-methylsulfinylpropan-2-yl)urea?
The InChIKey is AXMZLXYSZVWVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2O2S/c1-8(7-20(3)19)16-13(18)17-9(2)10-4-5-11(14)12(15)6-10/h4-6,8-9H,7H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-[1-(3,4-dichlorophenyl)ethyl]-3-(1-methylsulfinylpropan-2-yl)urea?
1-[1-(3,4-dichlorophenyl)ethyl]-3-(1-methylsulfinylpropan-2-yl)urea has a molecular weight of 337.27 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dichlorophenyl)ethyl]-3-(1-methylsulfinylpropan-2-yl)urea is sourced from PubChem (CID 75520506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).