1-[(4-fluorobenzoyl)amino]-3-(3-methylbutan-2-yl)urea

C13H18FN3O2 — CID 47159837

IUPAC1-[(4-fluorobenzoyl)amino]-3-(3-methylbutan-2-yl)urea
SMILESCC(C)C(C)NC(=O)NNC(=O)c1ccc(F)cc1
InChIInChI=1S/C13H18FN3O2/c1-8(2)9(3)15-13(19)17-16-12(18)10-4-6-11(14)7-5-10/h4-9H,1-3H3,(H,16,18)(H2,15,17,19)
InChIKeyXNYQBVKDEHSCAM-UHFFFAOYSA-N
MW267.30 g/mol
LogP1.81
Rot. Bonds3

About 1-[(4-fluorobenzoyl)amino]-3-(3-methylbutan-2-yl)urea

1-[(4-fluorobenzoyl)amino]-3-(3-methylbutan-2-yl)urea (PubChem CID 47159837) has the molecular formula C13H18FN3O2 and a molecular weight of 267.30 g/mol. Its IUPAC name is 1-[(4-fluorobenzoyl)amino]-3-(3-methylbutan-2-yl)urea.

Molecular Properties

Compound Name1-[(4-fluorobenzoyl)amino]-3-(3-methylbutan-2-yl)urea
PubChem CID47159837
Molecular FormulaC13H18FN3O2
Molecular Weight267.30 g/mol
Exact Mass267.14
IUPAC Name1-[(4-fluorobenzoyl)amino]-3-(3-methylbutan-2-yl)urea
SMILESCC(C)C(C)NC(=O)NNC(=O)c1ccc(F)cc1
InChIInChI=1S/C13H18FN3O2/c1-8(2)9(3)15-13(19)17-16-12(18)10-4-6-11(14)7-5-10/h4-9H,1-3H3,(H,16,18)(H2,15,17,19)
InChIKeyXNYQBVKDEHSCAM-UHFFFAOYSA-N
XLogP1.81
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[2-(3-methylbutan-2-ylcarbamoylamino)ethyl]benzamide
CID 60577670
N-butan-2-yl-2-[[(4-fluorobenzoyl)amino]carbamoylamino]propanamide
CID 86861293
1-[1-(4-ethylphenyl)ethyl]-3-[(4-fluorobenzoyl)amino]urea
CID 86916186
N'-(4-bromobenzoyl)-4-fluorobenzohydrazide
CID 2709679
N'-(4-fluorobenzoyl)-4-propan-2-yloxybenzohydrazide
CID 40606275
4-hydroxy-N-(3-methylbutan-2-yl)benzamide
CID 43084897
4-fluoro-N-hexan-2-ylbenzamide
CID 62199480
4-bromo-N-[(2R)-3-methylbutan-2-yl]benzamide
CID 40522020
4-(dimethylamino)-N'-(4-fluorobenzoyl)benzohydrazide
CID 3914670
1-[(4-fluorobenzoyl)amino]-3-[(2-methylfuran-3-carbonyl)amino]urea
CID 51113394
4-acetyl-N-(3-methylbutan-2-yl)benzamide
CID 18712014
N-[1-[butyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 78795819

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorobenzoyl)amino]-3-(3-methylbutan-2-yl)urea?
The IUPAC name of 1-[(4-fluorobenzoyl)amino]-3-(3-methylbutan-2-yl)urea (CID 47159837) is 1-[(4-fluorobenzoyl)amino]-3-(3-methylbutan-2-yl)urea.
What is the SMILES notation for 1-[(4-fluorobenzoyl)amino]-3-(3-methylbutan-2-yl)urea?
The canonical SMILES for 1-[(4-fluorobenzoyl)amino]-3-(3-methylbutan-2-yl)urea is CC(C)C(C)NC(=O)NNC(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorobenzoyl)amino]-3-(3-methylbutan-2-yl)urea?
The InChIKey is XNYQBVKDEHSCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2/c1-8(2)9(3)15-13(19)17-16-12(18)10-4-6-11(14)7-5-10/h4-9H,1-3H3,(H,16,18)(H2,15,17,19).
What are the key properties of 1-[(4-fluorobenzoyl)amino]-3-(3-methylbutan-2-yl)urea?
1-[(4-fluorobenzoyl)amino]-3-(3-methylbutan-2-yl)urea has a molecular weight of 267.30 g/mol, XLogP of 1.81, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorobenzoyl)amino]-3-(3-methylbutan-2-yl)urea is sourced from PubChem (CID 47159837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).