1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea

C13H18Cl2N2O2S — CID 99820692

IUPAC1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea
SMILESC[C@H](NC(=O)N[C@@H](C)C[S@](C)=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H18Cl2N2O2S/c1-8(7-20(3)19)16-13(18)17-9(2)11-5-4-10(14)6-12(11)15/h4-6,8-9H,7H2,1-3H3,(H2,16,17,18)/t8-,9-,20-/m0/s1
InChIKeyQXQNEMHWRWBCCL-FRUKKLPWSA-N
MW337.27 g/mol
LogP3.12
Rot. Bonds5

About 1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea

1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea (PubChem CID 99820692) has the molecular formula C13H18Cl2N2O2S and a molecular weight of 337.27 g/mol. Its IUPAC name is 1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea
PubChem CID99820692
Molecular FormulaC13H18Cl2N2O2S
Molecular Weight337.27 g/mol
Exact Mass336.05
IUPAC Name1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea
SMILESC[C@H](NC(=O)N[C@@H](C)C[S@](C)=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H18Cl2N2O2S/c1-8(7-20(3)19)16-13(18)17-9(2)11-5-4-10(14)6-12(11)15/h4-6,8-9H,7H2,1-3H3,(H2,16,17,18)/t8-,9-,20-/m0/s1
InChIKeyQXQNEMHWRWBCCL-FRUKKLPWSA-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-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]urea
CID 99820693
1-[1-(3,4-dichlorophenyl)ethyl]-3-(1-methylsulfinylpropan-2-yl)urea
CID 75520506
(2S)-2-chloro-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide
CID 2118112
2-chloro-N-[1-(2,4-dichlorophenyl)ethylcarbamoyl]acetamide
CID 43328744
N-[1-(2,4-dichlorophenyl)ethyl]-2-ethylbutanamide
CID 75981550
2-[1-(2,4-dichlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid
CID 61184551
2-amino-N-[1-(2,4-dichlorophenyl)ethyl]propanamide
CID 43176389
3-amino-N-[1-(2,4-dichlorophenyl)ethyl]-2-methylpropanamide
CID 62669599
3-[1-(2,4-dichlorophenyl)ethylcarbamoylamino]propanoic acid
CID 61184371
2-acetamido-N-[1-(2,4-dichlorophenyl)ethyl]propanamide
CID 78772971
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide
CID 51968542
1-cyclopropyl-3-[(1R)-1-(2,4-dichlorophenyl)ethyl]urea
CID 29023001

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea?
The IUPAC name of 1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea (CID 99820692) is 1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea.
What is the SMILES notation for 1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea?
The canonical SMILES for 1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea is C[C@H](NC(=O)N[C@@H](C)C[S@](C)=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea?
The InChIKey is QXQNEMHWRWBCCL-FRUKKLPWSA-N. The full InChI is InChI=1S/C13H18Cl2N2O2S/c1-8(7-20(3)19)16-13(18)17-9(2)11-5-4-10(14)6-12(11)15/h4-6,8-9H,7H2,1-3H3,(H2,16,17,18)/t8-,9-,20-/m0/s1.
What are the key properties of 1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea?
1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[(2S)-1-[(S)-methylsulfinyl]propan-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-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]urea is sourced from PubChem (CID 99820692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).