1-benzyl-3-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-1-methoxyurea

C16H17FN2O3S — CID 99715063

IUPAC1-benzyl-3-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-1-methoxyurea
SMILESCON(Cc1ccccc1)C(=O)Nc1ccc([S@](C)=O)c(F)c1
InChIInChI=1S/C16H17FN2O3S/c1-22-19(11-12-6-4-3-5-7-12)16(20)18-13-8-9-15(23(2)21)14(17)10-13/h3-10H,11H2,1-2H3,(H,18,20)/t23-/m0/s1
InChIKeyDRKGIQBFKNGVBE-QHCPKHFHSA-N
MW336.39 g/mol
LogP3.16
Rot. Bonds5

About 1-benzyl-3-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-1-methoxyurea

1-benzyl-3-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-1-methoxyurea (PubChem CID 99715063) has the molecular formula C16H17FN2O3S and a molecular weight of 336.39 g/mol. Its IUPAC name is 1-benzyl-3-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-1-methoxyurea.

Molecular Properties

Compound Name1-benzyl-3-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-1-methoxyurea
PubChem CID99715063
Molecular FormulaC16H17FN2O3S
Molecular Weight336.39 g/mol
Exact Mass336.09
IUPAC Name1-benzyl-3-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-1-methoxyurea
SMILESCON(Cc1ccccc1)C(=O)Nc1ccc([S@](C)=O)c(F)c1
InChIInChI=1S/C16H17FN2O3S/c1-22-19(11-12-6-4-3-5-7-12)16(20)18-13-8-9-15(23(2)21)14(17)10-13/h3-10H,11H2,1-2H3,(H,18,20)/t23-/m0/s1
InChIKeyDRKGIQBFKNGVBE-QHCPKHFHSA-N
XLogP3.16
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-fluoro-4-methylsulfinylphenyl)propanamide
CID 154749149
3-(3-fluoro-4-methylsulfinylphenyl)-1-(2-hydroxypropyl)-1-propan-2-ylurea
CID 111969782
4-[(3-fluoro-4-methylsulfinylphenyl)carbamoylamino]-5-phenylpentanoic acid
CID 122085643
1-benzyl-3-(3,4-difluorophenyl)-1-ethylurea
CID 108989076
1-(3-fluoro-4-methylsulfinylphenyl)-3-[2-(3-fluorophenyl)ethyl]urea
CID 71865565
1-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-3-(4-hydroxyphenyl)urea
CID 99787019
N-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-4-thiophen-2-ylbutanamide
CID 124607455
(E)-N-(3-fluoro-4-methylsulfinylphenyl)-2-phenylethenesulfonamide
CID 75535525
3-[benzyl(propan-2-yl)amino]-N-(3,4-difluorophenyl)propanamide
CID 109031875
(2R)-2-[benzyl(methyl)amino]-N-(3,4-difluorophenyl)propanamide
CID 9274686
N-(3-fluoro-4-methylsulfinylphenyl)-1H-pyrazole-5-carboxamide
CID 75394550
1-benzyl-3-(3,4-dimethoxyphenyl)-1-propan-2-ylurea
CID 108866155

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-1-methoxyurea?
The IUPAC name of 1-benzyl-3-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-1-methoxyurea (CID 99715063) is 1-benzyl-3-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-1-methoxyurea.
What is the SMILES notation for 1-benzyl-3-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-1-methoxyurea?
The canonical SMILES for 1-benzyl-3-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-1-methoxyurea is CON(Cc1ccccc1)C(=O)Nc1ccc([S@](C)=O)c(F)c1.
What is the InChIKey of 1-benzyl-3-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-1-methoxyurea?
The InChIKey is DRKGIQBFKNGVBE-QHCPKHFHSA-N. The full InChI is InChI=1S/C16H17FN2O3S/c1-22-19(11-12-6-4-3-5-7-12)16(20)18-13-8-9-15(23(2)21)14(17)10-13/h3-10H,11H2,1-2H3,(H,18,20)/t23-/m0/s1.
What are the key properties of 1-benzyl-3-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-1-methoxyurea?
1-benzyl-3-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-1-methoxyurea has a molecular weight of 336.39 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-1-methoxyurea is sourced from PubChem (CID 99715063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).