1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2R)-2-[(R)-methylsulfinyl]propyl]urea

C13H18ClFN2O2S — CID 97328960

IUPAC1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2R)-2-[(R)-methylsulfinyl]propyl]urea
SMILESC[C@H](CNC(=O)N(C)Cc1ccc(Cl)c(F)c1)[S@@](C)=O
InChIInChI=1S/C13H18ClFN2O2S/c1-9(20(3)19)7-16-13(18)17(2)8-10-4-5-11(14)12(15)6-10/h4-6,9H,7-8H2,1-3H3,(H,16,18)/t9-,20-/m1/s1
InChIKeySONWPZSWUOYANT-GSDQLPOLSA-N
MW320.82 g/mol
LogP2.39
Rot. Bonds5

About 1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2R)-2-[(R)-methylsulfinyl]propyl]urea

1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2R)-2-[(R)-methylsulfinyl]propyl]urea (PubChem CID 97328960) has the molecular formula C13H18ClFN2O2S and a molecular weight of 320.82 g/mol. Its IUPAC name is 1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2R)-2-[(R)-methylsulfinyl]propyl]urea.

Molecular Properties

Compound Name1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2R)-2-[(R)-methylsulfinyl]propyl]urea
PubChem CID97328960
Molecular FormulaC13H18ClFN2O2S
Molecular Weight320.82 g/mol
Exact Mass320.08
IUPAC Name1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2R)-2-[(R)-methylsulfinyl]propyl]urea
SMILESC[C@H](CNC(=O)N(C)Cc1ccc(Cl)c(F)c1)[S@@](C)=O
InChIInChI=1S/C13H18ClFN2O2S/c1-9(20(3)19)7-16-13(18)17(2)8-10-4-5-11(14)12(15)6-10/h4-6,9H,7-8H2,1-3H3,(H,16,18)/t9-,20-/m1/s1
InChIKeySONWPZSWUOYANT-GSDQLPOLSA-N
XLogP2.39
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2R)-1-methylsulfonylpropan-2-yl]urea
CID 97248897
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CID 75482755
1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(2R)-2-[(S)-methylsulfinyl]propyl]urea
CID 97328956
3-amino-N-[(4-chloro-3-fluorophenyl)methyl]-N-methylbutanamide;hydrochloride
CID 120873782
1-[(4-chloro-3-fluorophenyl)methyl]-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-methylurea
CID 71967374
1-[(3,4-dichlorophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]-1-methylurea
CID 9266283
4-[[(4-chloro-3-fluorophenyl)methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122023644
N-[(4-chloro-3-fluorophenyl)methyl]-3-fluoro-N-methylpyridine-4-carboxamide
CID 118740695
1-[(3,4-difluorophenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]-1-methylurea
CID 55589415
1-[(4-chlorophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]-1-methylurea
CID 51274165
3-[[(3,4-difluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid
CID 122019411
1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-[(4-propan-2-yloxyphenyl)methyl]urea
CID 94054624

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2R)-2-[(R)-methylsulfinyl]propyl]urea?
The IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2R)-2-[(R)-methylsulfinyl]propyl]urea (CID 97328960) is 1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2R)-2-[(R)-methylsulfinyl]propyl]urea.
What is the SMILES notation for 1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2R)-2-[(R)-methylsulfinyl]propyl]urea?
The canonical SMILES for 1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2R)-2-[(R)-methylsulfinyl]propyl]urea is C[C@H](CNC(=O)N(C)Cc1ccc(Cl)c(F)c1)[S@@](C)=O.
What is the InChIKey of 1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2R)-2-[(R)-methylsulfinyl]propyl]urea?
The InChIKey is SONWPZSWUOYANT-GSDQLPOLSA-N. The full InChI is InChI=1S/C13H18ClFN2O2S/c1-9(20(3)19)7-16-13(18)17(2)8-10-4-5-11(14)12(15)6-10/h4-6,9H,7-8H2,1-3H3,(H,16,18)/t9-,20-/m1/s1.
What are the key properties of 1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2R)-2-[(R)-methylsulfinyl]propyl]urea?
1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2R)-2-[(R)-methylsulfinyl]propyl]urea has a molecular weight of 320.82 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2R)-2-[(R)-methylsulfinyl]propyl]urea is sourced from PubChem (CID 97328960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).