1-[(3-fluoro-4-methylphenyl)methyl]-3-[(2S)-4-methylsulfonylbutan-2-yl]urea

C14H21FN2O3S — CID 97227118

IUPAC1-[(3-fluoro-4-methylphenyl)methyl]-3-[(2S)-4-methylsulfonylbutan-2-yl]urea
SMILESCc1ccc(CNC(=O)N[C@@H](C)CCS(C)(=O)=O)cc1F
InChIInChI=1S/C14H21FN2O3S/c1-10-4-5-12(8-13(10)15)9-16-14(18)17-11(2)6-7-21(3,19)20/h4-5,8,11H,6-7,9H2,1-3H3,(H2,16,17,18)/t11-/m0/s1
InChIKeyRVGMWBJMUGDGSF-NSHDSACASA-N
MW316.40 g/mol
LogP1.76
Rot. Bonds6

About 1-[(3-fluoro-4-methylphenyl)methyl]-3-[(2S)-4-methylsulfonylbutan-2-yl]urea

1-[(3-fluoro-4-methylphenyl)methyl]-3-[(2S)-4-methylsulfonylbutan-2-yl]urea (PubChem CID 97227118) has the molecular formula C14H21FN2O3S and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methylphenyl)methyl]-3-[(2S)-4-methylsulfonylbutan-2-yl]urea.

Molecular Properties

Compound Name1-[(3-fluoro-4-methylphenyl)methyl]-3-[(2S)-4-methylsulfonylbutan-2-yl]urea
PubChem CID97227118
Molecular FormulaC14H21FN2O3S
Molecular Weight316.40 g/mol
Exact Mass316.13
IUPAC Name1-[(3-fluoro-4-methylphenyl)methyl]-3-[(2S)-4-methylsulfonylbutan-2-yl]urea
SMILESCc1ccc(CNC(=O)N[C@@H](C)CCS(C)(=O)=O)cc1F
InChIInChI=1S/C14H21FN2O3S/c1-10-4-5-12(8-13(10)15)9-16-14(18)17-11(2)6-7-21(3,19)20/h4-5,8,11H,6-7,9H2,1-3H3,(H2,16,17,18)/t11-/m0/s1
InChIKeyRVGMWBJMUGDGSF-NSHDSACASA-N
XLogP1.76
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(3-fluoro-4-methylphenyl)methyl]-3-[(2S)-4-methylsulfonylbutan-2-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2S)-4-methylsulfonylbutan-2-yl]-3-(naphthalen-2-ylmethyl)urea
CID 97227616
1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111444613
1-[(3-fluoro-4-methylphenyl)methyl]-3-(1-hydroxy-4-methylpentan-2-yl)urea
CID 111424633
2-[(3-fluoro-4-methylphenyl)methylcarbamoylamino]-N-propan-2-ylacetamide
CID 17417817
1-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-fluorophenyl)methyl]urea
CID 38949085
1-[(3-fluoro-4-methylphenyl)methyl]-3-(2-hydroxy-1-phenylethyl)urea
CID 110895473
1-[(3-fluoro-4-methylphenyl)methyl]-3-[(1S)-1-pyridin-2-ylethyl]urea
CID 33431185
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111844628
2,4-dibromo-N-[(3-fluoro-4-methylphenyl)methyl]butanamide
CID 118207534
2-[[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid
CID 43467079
N-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119697509
2-[(3-fluoro-4-methylphenyl)methylamino]-N-propan-2-ylpropanamide
CID 112683661

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methylphenyl)methyl]-3-[(2S)-4-methylsulfonylbutan-2-yl]urea?
The IUPAC name of 1-[(3-fluoro-4-methylphenyl)methyl]-3-[(2S)-4-methylsulfonylbutan-2-yl]urea (CID 97227118) is 1-[(3-fluoro-4-methylphenyl)methyl]-3-[(2S)-4-methylsulfonylbutan-2-yl]urea.
What is the SMILES notation for 1-[(3-fluoro-4-methylphenyl)methyl]-3-[(2S)-4-methylsulfonylbutan-2-yl]urea?
The canonical SMILES for 1-[(3-fluoro-4-methylphenyl)methyl]-3-[(2S)-4-methylsulfonylbutan-2-yl]urea is Cc1ccc(CNC(=O)N[C@@H](C)CCS(C)(=O)=O)cc1F.
What is the InChIKey of 1-[(3-fluoro-4-methylphenyl)methyl]-3-[(2S)-4-methylsulfonylbutan-2-yl]urea?
The InChIKey is RVGMWBJMUGDGSF-NSHDSACASA-N. The full InChI is InChI=1S/C14H21FN2O3S/c1-10-4-5-12(8-13(10)15)9-16-14(18)17-11(2)6-7-21(3,19)20/h4-5,8,11H,6-7,9H2,1-3H3,(H2,16,17,18)/t11-/m0/s1.
What are the key properties of 1-[(3-fluoro-4-methylphenyl)methyl]-3-[(2S)-4-methylsulfonylbutan-2-yl]urea?
1-[(3-fluoro-4-methylphenyl)methyl]-3-[(2S)-4-methylsulfonylbutan-2-yl]urea has a molecular weight of 316.40 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methylphenyl)methyl]-3-[(2S)-4-methylsulfonylbutan-2-yl]urea is sourced from PubChem (CID 97227118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).