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

C13H12BrFN4O2 — CID 144837858

IUPAC1,3-diamino-1-[3-bromo-5-fluoro-2-[(E)-2-(furan-2-yl)ethenyl]phenyl]urea
SMILESNNC(=O)N(N)c1cc(F)cc(Br)c1/C=C/c1ccco1
InChIInChI=1S/C13H12BrFN4O2/c14-11-6-8(15)7-12(19(17)13(20)18-16)10(11)4-3-9-2-1-5-21-9/h1-7H,16-17H2,(H,18,20)/b4-3+
InChIKeySNLZPJOSBCQRLX-ONEGZZNKSA-N
MW355.17 g/mol
LogP2.62
Rot. Bonds3

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

1,3-diamino-1-[3-bromo-5-fluoro-2-[(E)-2-(furan-2-yl)ethenyl]phenyl]urea (PubChem CID 144837858) has the molecular formula C13H12BrFN4O2 and a molecular weight of 355.17 g/mol. Its IUPAC name is 1,3-diamino-1-[3-bromo-5-fluoro-2-[(E)-2-(furan-2-yl)ethenyl]phenyl]urea.

Molecular Properties

Compound Name1,3-diamino-1-[3-bromo-5-fluoro-2-[(E)-2-(furan-2-yl)ethenyl]phenyl]urea
PubChem CID144837858
Molecular FormulaC13H12BrFN4O2
Molecular Weight355.17 g/mol
Exact Mass354.01
IUPAC Name1,3-diamino-1-[3-bromo-5-fluoro-2-[(E)-2-(furan-2-yl)ethenyl]phenyl]urea
SMILESNNC(=O)N(N)c1cc(F)cc(Br)c1/C=C/c1ccco1
InChIInChI=1S/C13H12BrFN4O2/c14-11-6-8(15)7-12(19(17)13(20)18-16)10(11)4-3-9-2-1-5-21-9/h1-7H,16-17H2,(H,18,20)/b4-3+
InChIKeySNLZPJOSBCQRLX-ONEGZZNKSA-N
XLogP2.62
TPSA97.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.17
LogP ≤ 52.62
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-bromo-5-fluoro-2-[(E)-2-(furan-2-yl)ethenyl]phenyl]urea?
The IUPAC name of 1,3-diamino-1-[3-bromo-5-fluoro-2-[(E)-2-(furan-2-yl)ethenyl]phenyl]urea (CID 144837858) is 1,3-diamino-1-[3-bromo-5-fluoro-2-[(E)-2-(furan-2-yl)ethenyl]phenyl]urea.
What is the SMILES notation for 1,3-diamino-1-[3-bromo-5-fluoro-2-[(E)-2-(furan-2-yl)ethenyl]phenyl]urea?
The canonical SMILES for 1,3-diamino-1-[3-bromo-5-fluoro-2-[(E)-2-(furan-2-yl)ethenyl]phenyl]urea is NNC(=O)N(N)c1cc(F)cc(Br)c1/C=C/c1ccco1.
What is the InChIKey of 1,3-diamino-1-[3-bromo-5-fluoro-2-[(E)-2-(furan-2-yl)ethenyl]phenyl]urea?
The InChIKey is SNLZPJOSBCQRLX-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H12BrFN4O2/c14-11-6-8(15)7-12(19(17)13(20)18-16)10(11)4-3-9-2-1-5-21-9/h1-7H,16-17H2,(H,18,20)/b4-3+.
What are the key properties of 1,3-diamino-1-[3-bromo-5-fluoro-2-[(E)-2-(furan-2-yl)ethenyl]phenyl]urea?
1,3-diamino-1-[3-bromo-5-fluoro-2-[(E)-2-(furan-2-yl)ethenyl]phenyl]urea has a molecular weight of 355.17 g/mol, XLogP of 2.62, 3 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-bromo-5-fluoro-2-[(E)-2-(furan-2-yl)ethenyl]phenyl]urea is sourced from PubChem (CID 144837858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).