1,3-diamino-1-[3-ethyl-5-fluoro-2-[(E)-2-(furan-2-yl)ethenyl]phenyl]urea

C15H17FN4O2 — CID 144837856

IUPAC1,3-diamino-1-[3-ethyl-5-fluoro-2-[(E)-2-(furan-2-yl)ethenyl]phenyl]urea
SMILESCCc1cc(F)cc(N(N)C(=O)NN)c1/C=C/c1ccco1
InChIInChI=1S/C15H17FN4O2/c1-2-10-8-11(16)9-14(20(18)15(21)19-17)13(10)6-5-12-4-3-7-22-12/h3-9H,2,17-18H2,1H3,(H,19,21)/b6-5+
InChIKeyCKHZXLOQBPZTGZ-AATRIKPKSA-N
MW304.33 g/mol
LogP2.41
Rot. Bonds4

About 1,3-diamino-1-[3-ethyl-5-fluoro-2-[(E)-2-(furan-2-yl)ethenyl]phenyl]urea

1,3-diamino-1-[3-ethyl-5-fluoro-2-[(E)-2-(furan-2-yl)ethenyl]phenyl]urea (PubChem CID 144837856) has the molecular formula C15H17FN4O2 and a molecular weight of 304.33 g/mol. Its IUPAC name is 1,3-diamino-1-[3-ethyl-5-fluoro-2-[(E)-2-(furan-2-yl)ethenyl]phenyl]urea.

Molecular Properties

Compound Name1,3-diamino-1-[3-ethyl-5-fluoro-2-[(E)-2-(furan-2-yl)ethenyl]phenyl]urea
PubChem CID144837856
Molecular FormulaC15H17FN4O2
Molecular Weight304.33 g/mol
Exact Mass304.13
IUPAC Name1,3-diamino-1-[3-ethyl-5-fluoro-2-[(E)-2-(furan-2-yl)ethenyl]phenyl]urea
SMILESCCc1cc(F)cc(N(N)C(=O)NN)c1/C=C/c1ccco1
InChIInChI=1S/C15H17FN4O2/c1-2-10-8-11(16)9-14(20(18)15(21)19-17)13(10)6-5-12-4-3-7-22-12/h3-9H,2,17-18H2,1H3,(H,19,21)/b6-5+
InChIKeyCKHZXLOQBPZTGZ-AATRIKPKSA-N
XLogP2.41
TPSA97.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[3-ethyl-5-fluoro-2-[(E)-2-(furan-2-yl)ethenyl]phenyl]urea?
The IUPAC name of 1,3-diamino-1-[3-ethyl-5-fluoro-2-[(E)-2-(furan-2-yl)ethenyl]phenyl]urea (CID 144837856) is 1,3-diamino-1-[3-ethyl-5-fluoro-2-[(E)-2-(furan-2-yl)ethenyl]phenyl]urea.
What is the SMILES notation for 1,3-diamino-1-[3-ethyl-5-fluoro-2-[(E)-2-(furan-2-yl)ethenyl]phenyl]urea?
The canonical SMILES for 1,3-diamino-1-[3-ethyl-5-fluoro-2-[(E)-2-(furan-2-yl)ethenyl]phenyl]urea is CCc1cc(F)cc(N(N)C(=O)NN)c1/C=C/c1ccco1.
What is the InChIKey of 1,3-diamino-1-[3-ethyl-5-fluoro-2-[(E)-2-(furan-2-yl)ethenyl]phenyl]urea?
The InChIKey is CKHZXLOQBPZTGZ-AATRIKPKSA-N. The full InChI is InChI=1S/C15H17FN4O2/c1-2-10-8-11(16)9-14(20(18)15(21)19-17)13(10)6-5-12-4-3-7-22-12/h3-9H,2,17-18H2,1H3,(H,19,21)/b6-5+.
What are the key properties of 1,3-diamino-1-[3-ethyl-5-fluoro-2-[(E)-2-(furan-2-yl)ethenyl]phenyl]urea?
1,3-diamino-1-[3-ethyl-5-fluoro-2-[(E)-2-(furan-2-yl)ethenyl]phenyl]urea has a molecular weight of 304.33 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[3-ethyl-5-fluoro-2-[(E)-2-(furan-2-yl)ethenyl]phenyl]urea is sourced from PubChem (CID 144837856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).