1-amino-3-[(4-fluoro-3-methylphenyl)methyl]urea

C9H12FN3O — CID 115192598

IUPAC1-amino-3-[(4-fluoro-3-methylphenyl)methyl]urea
SMILESCc1cc(CNC(=O)NN)ccc1F
InChIInChI=1S/C9H12FN3O/c1-6-4-7(2-3-8(6)10)5-12-9(14)13-11/h2-4H,5,11H2,1H3,(H2,12,13,14)
InChIKeyHTUGTVOBKORHLV-UHFFFAOYSA-N
MW197.21 g/mol
LogP0.81
Rot. Bonds2

About 1-amino-3-[(4-fluoro-3-methylphenyl)methyl]urea

1-amino-3-[(4-fluoro-3-methylphenyl)methyl]urea (PubChem CID 115192598) has the molecular formula C9H12FN3O and a molecular weight of 197.21 g/mol. Its IUPAC name is 1-amino-3-[(4-fluoro-3-methylphenyl)methyl]urea.

Molecular Properties

Compound Name1-amino-3-[(4-fluoro-3-methylphenyl)methyl]urea
PubChem CID115192598
Molecular FormulaC9H12FN3O
Molecular Weight197.21 g/mol
Exact Mass197.10
IUPAC Name1-amino-3-[(4-fluoro-3-methylphenyl)methyl]urea
SMILESCc1cc(CNC(=O)NN)ccc1F
InChIInChI=1S/C9H12FN3O/c1-6-4-7(2-3-8(6)10)5-12-9(14)13-11/h2-4H,5,11H2,1H3,(H2,12,13,14)
InChIKeyHTUGTVOBKORHLV-UHFFFAOYSA-N
XLogP0.81
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoylamino]phenyl]-2-methylpropanamide
CID 86987897
N-ethyl-2-[(4-fluoro-3-methylphenyl)methylcarbamoylamino]acetamide
CID 86993800
3-amino-N-[(4-fluoro-3-methylphenyl)methyl]-2,2-dimethylpropanamide
CID 115154630
4-amino-N-[(4-fluoro-3-methylphenyl)methyl]benzamide
CID 115161009
2-amino-4-[(4-fluoro-3-methylphenyl)methylamino]-4-oxobutanoic acid
CID 115181057
methyl 4-[(4-fluoro-3-methylphenyl)methylamino]-4-oxobutanoate
CID 110779721
2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]butanoic acid
CID 115185958
N-[(4-fluoro-3-methylphenyl)methyl]-3-(4-fluorophenyl)propanamide
CID 18129844
1-[(4-fluoro-3-methylphenyl)methyl]-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
CID 111438054
1-[(4-fluoro-3-methylphenyl)methyl]-3-(2-hydroxy-3-phenylpropyl)urea
CID 110937008
1-[(4-fluoro-3-methylphenyl)methyl]-3-(2-methyl-1,2,4-triazol-3-yl)urea
CID 167989757
1-[(4-fluoro-3-methylphenyl)methyl]-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea
CID 111454178

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[(4-fluoro-3-methylphenyl)methyl]urea?
The IUPAC name of 1-amino-3-[(4-fluoro-3-methylphenyl)methyl]urea (CID 115192598) is 1-amino-3-[(4-fluoro-3-methylphenyl)methyl]urea.
What is the SMILES notation for 1-amino-3-[(4-fluoro-3-methylphenyl)methyl]urea?
The canonical SMILES for 1-amino-3-[(4-fluoro-3-methylphenyl)methyl]urea is Cc1cc(CNC(=O)NN)ccc1F.
What is the InChIKey of 1-amino-3-[(4-fluoro-3-methylphenyl)methyl]urea?
The InChIKey is HTUGTVOBKORHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3O/c1-6-4-7(2-3-8(6)10)5-12-9(14)13-11/h2-4H,5,11H2,1H3,(H2,12,13,14).
What are the key properties of 1-amino-3-[(4-fluoro-3-methylphenyl)methyl]urea?
1-amino-3-[(4-fluoro-3-methylphenyl)methyl]urea has a molecular weight of 197.21 g/mol, XLogP of 0.81, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[(4-fluoro-3-methylphenyl)methyl]urea is sourced from PubChem (CID 115192598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).