1-[(2S)-butan-2-yl]-3-(3-fluorophenyl)-1-methylurea

C12H17FN2O — CID 52662031

IUPAC1-[(2S)-butan-2-yl]-3-(3-fluorophenyl)-1-methylurea
SMILESCC[C@H](C)N(C)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C12H17FN2O/c1-4-9(2)15(3)12(16)14-11-7-5-6-10(13)8-11/h5-9H,4H2,1-3H3,(H,14,16)/t9-/m0/s1
InChIKeyWXVBXZVMAJIDAL-VIFPVBQESA-N
MW224.28 g/mol
LogP3.09
Rot. Bonds3

About 1-[(2S)-butan-2-yl]-3-(3-fluorophenyl)-1-methylurea

1-[(2S)-butan-2-yl]-3-(3-fluorophenyl)-1-methylurea (PubChem CID 52662031) has the molecular formula C12H17FN2O and a molecular weight of 224.28 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-3-(3-fluorophenyl)-1-methylurea.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-3-(3-fluorophenyl)-1-methylurea
PubChem CID52662031
Molecular FormulaC12H17FN2O
Molecular Weight224.28 g/mol
Exact Mass224.13
IUPAC Name1-[(2S)-butan-2-yl]-3-(3-fluorophenyl)-1-methylurea
SMILESCC[C@H](C)N(C)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C12H17FN2O/c1-4-9(2)15(3)12(16)14-11-7-5-6-10(13)8-11/h5-9H,4H2,1-3H3,(H,14,16)/t9-/m0/s1
InChIKeyWXVBXZVMAJIDAL-VIFPVBQESA-N
XLogP3.09
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-[(2S)-butan-2-yl]-3-(3-fluorophenyl)-1-methylurea 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-ethyl-3-(3-fluorophenyl)-1-methylurea
CID 115603508
5-[[butan-2-yl(methyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 61196807
N-[3-[[[(2R)-butan-2-yl]-[(3-fluorophenyl)carbamoyl]amino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide
CID 93129082
[4-[[[(2S)-butan-2-yl]-[(3-fluorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 7495451
N-(3-fluorophenyl)-2-(2-methylpentan-3-ylamino)acetamide
CID 54954669
N-(3-fluorophenyl)-2-(2-methylbutylamino)acetamide
CID 55108758
2-bromo-5-[[butan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 113281206
1-(4-aminobutan-2-yl)-1-methyl-3-(3-methylphenyl)urea
CID 55174910
N-(3-fluorophenyl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 9049384
3-amino-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbutanamide
CID 119683514
(2R)-N-(3-fluorophenyl)-2-phenylpropanamide
CID 97038180
N-(3-fluorophenyl)-2-phenylpropanamide
CID 70678315

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-3-(3-fluorophenyl)-1-methylurea?
The IUPAC name of 1-[(2S)-butan-2-yl]-3-(3-fluorophenyl)-1-methylurea (CID 52662031) is 1-[(2S)-butan-2-yl]-3-(3-fluorophenyl)-1-methylurea.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-3-(3-fluorophenyl)-1-methylurea?
The canonical SMILES for 1-[(2S)-butan-2-yl]-3-(3-fluorophenyl)-1-methylurea is CC[C@H](C)N(C)C(=O)Nc1cccc(F)c1.
What is the InChIKey of 1-[(2S)-butan-2-yl]-3-(3-fluorophenyl)-1-methylurea?
The InChIKey is WXVBXZVMAJIDAL-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17FN2O/c1-4-9(2)15(3)12(16)14-11-7-5-6-10(13)8-11/h5-9H,4H2,1-3H3,(H,14,16)/t9-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-3-(3-fluorophenyl)-1-methylurea?
1-[(2S)-butan-2-yl]-3-(3-fluorophenyl)-1-methylurea has a molecular weight of 224.28 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-3-(3-fluorophenyl)-1-methylurea is sourced from PubChem (CID 52662031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).