1-butyl-3-(2-carbamimidoyl-4-fluorophenyl)urea

C12H17FN4O — CID 82684483

IUPAC1-butyl-3-(2-carbamimidoyl-4-fluorophenyl)urea
SMILES[H]/N=C(\N)c1cc(F)ccc1NC(=O)NCCCC
InChIInChI=1S/C12H17FN4O/c1-2-3-6-16-12(18)17-10-5-4-8(13)7-9(10)11(14)15/h4-5,7H,2-3,6H2,1H3,(H3,14,15)(H2,16,17,18)
InChIKeyNSPIRWILBWJZPE-UHFFFAOYSA-N
MW252.29 g/mol
LogP2.03
Rot. Bonds5

About 1-butyl-3-(2-carbamimidoyl-4-fluorophenyl)urea

1-butyl-3-(2-carbamimidoyl-4-fluorophenyl)urea (PubChem CID 82684483) has the molecular formula C12H17FN4O and a molecular weight of 252.29 g/mol. Its IUPAC name is 1-butyl-3-(2-carbamimidoyl-4-fluorophenyl)urea.

Molecular Properties

Compound Name1-butyl-3-(2-carbamimidoyl-4-fluorophenyl)urea
PubChem CID82684483
Molecular FormulaC12H17FN4O
Molecular Weight252.29 g/mol
Exact Mass252.14
IUPAC Name1-butyl-3-(2-carbamimidoyl-4-fluorophenyl)urea
SMILES[H]/N=C(\N)c1cc(F)ccc1NC(=O)NCCCC
InChIInChI=1S/C12H17FN4O/c1-2-3-6-16-12(18)17-10-5-4-8(13)7-9(10)11(14)15/h4-5,7H,2-3,6H2,1H3,(H3,14,15)(H2,16,17,18)
InChIKeyNSPIRWILBWJZPE-UHFFFAOYSA-N
XLogP2.03
TPSA91.00 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-carbamimidoyl-4-fluorophenyl)-3-ethylurea
CID 82685806
1-butyl-3-(5-fluoro-2-nitrophenyl)urea
CID 116656955
5-fluoro-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid
CID 63957731
5-fluoro-2-(2-methoxyethylamino)benzenecarboximidamide
CID 63669341
N-(2-carbamimidoyl-4-fluorophenyl)azepane-1-carboxamide
CID 82684682
2-(butoxymethyl)-5-fluorobenzenecarboximidamide
CID 63291033
1-(4-amino-2-methylphenyl)-3-butylurea
CID 28785624
2-[(4-amino-4-oxobutyl)carbamoylamino]-4-fluorobenzoic acid
CID 61205129
1-(2-ethoxy-4-fluorophenyl)-3-(3-methoxypropyl)urea
CID 47237738
2-(2-ethoxyethylsulfonylamino)-5-fluorobenzenecarboximidamide
CID 82685131
1-butyl-3-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]urea
CID 43210707
2-(butylcarbamoylamino)-5-methoxybenzoic acid
CID 115411198

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2-carbamimidoyl-4-fluorophenyl)urea?
The IUPAC name of 1-butyl-3-(2-carbamimidoyl-4-fluorophenyl)urea (CID 82684483) is 1-butyl-3-(2-carbamimidoyl-4-fluorophenyl)urea.
What is the SMILES notation for 1-butyl-3-(2-carbamimidoyl-4-fluorophenyl)urea?
The canonical SMILES for 1-butyl-3-(2-carbamimidoyl-4-fluorophenyl)urea is [H]/N=C(\N)c1cc(F)ccc1NC(=O)NCCCC.
What is the InChIKey of 1-butyl-3-(2-carbamimidoyl-4-fluorophenyl)urea?
The InChIKey is NSPIRWILBWJZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN4O/c1-2-3-6-16-12(18)17-10-5-4-8(13)7-9(10)11(14)15/h4-5,7H,2-3,6H2,1H3,(H3,14,15)(H2,16,17,18).
What are the key properties of 1-butyl-3-(2-carbamimidoyl-4-fluorophenyl)urea?
1-butyl-3-(2-carbamimidoyl-4-fluorophenyl)urea has a molecular weight of 252.29 g/mol, XLogP of 2.03, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2-carbamimidoyl-4-fluorophenyl)urea is sourced from PubChem (CID 82684483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).