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

C16H17FN4O2 — CID 144837829

IUPAC1,3-diamino-1-[3-cyclopropyl-5-fluoro-2-[(E)-2-(furan-2-yl)ethenyl]phenyl]urea
SMILESNNC(=O)N(N)c1cc(F)cc(C2CC2)c1/C=C/c1ccco1
InChIInChI=1S/C16H17FN4O2/c17-11-8-14(10-3-4-10)13(6-5-12-2-1-7-23-12)15(9-11)21(19)16(22)20-18/h1-2,5-10H,3-4,18-19H2,(H,20,22)/b6-5+
InChIKeyTWAVNJMBKDCOOH-AATRIKPKSA-N
MW316.34 g/mol
LogP2.73
Rot. Bonds4

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

1,3-diamino-1-[3-cyclopropyl-5-fluoro-2-[(E)-2-(furan-2-yl)ethenyl]phenyl]urea (PubChem CID 144837829) has the molecular formula C16H17FN4O2 and a molecular weight of 316.34 g/mol. Its IUPAC name is 1,3-diamino-1-[3-cyclopropyl-5-fluoro-2-[(E)-2-(furan-2-yl)ethenyl]phenyl]urea.

Molecular Properties

Compound Name1,3-diamino-1-[3-cyclopropyl-5-fluoro-2-[(E)-2-(furan-2-yl)ethenyl]phenyl]urea
PubChem CID144837829
Molecular FormulaC16H17FN4O2
Molecular Weight316.34 g/mol
Exact Mass316.13
IUPAC Name1,3-diamino-1-[3-cyclopropyl-5-fluoro-2-[(E)-2-(furan-2-yl)ethenyl]phenyl]urea
SMILESNNC(=O)N(N)c1cc(F)cc(C2CC2)c1/C=C/c1ccco1
InChIInChI=1S/C16H17FN4O2/c17-11-8-14(10-3-4-10)13(6-5-12-2-1-7-23-12)15(9-11)21(19)16(22)20-18/h1-2,5-10H,3-4,18-19H2,(H,20,22)/b6-5+
InChIKeyTWAVNJMBKDCOOH-AATRIKPKSA-N
XLogP2.73
TPSA97.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.73
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-cyclopropyl-5-fluoro-2-[(E)-2-(furan-2-yl)ethenyl]phenyl]urea?
The IUPAC name of 1,3-diamino-1-[3-cyclopropyl-5-fluoro-2-[(E)-2-(furan-2-yl)ethenyl]phenyl]urea (CID 144837829) is 1,3-diamino-1-[3-cyclopropyl-5-fluoro-2-[(E)-2-(furan-2-yl)ethenyl]phenyl]urea.
What is the SMILES notation for 1,3-diamino-1-[3-cyclopropyl-5-fluoro-2-[(E)-2-(furan-2-yl)ethenyl]phenyl]urea?
The canonical SMILES for 1,3-diamino-1-[3-cyclopropyl-5-fluoro-2-[(E)-2-(furan-2-yl)ethenyl]phenyl]urea is NNC(=O)N(N)c1cc(F)cc(C2CC2)c1/C=C/c1ccco1.
What is the InChIKey of 1,3-diamino-1-[3-cyclopropyl-5-fluoro-2-[(E)-2-(furan-2-yl)ethenyl]phenyl]urea?
The InChIKey is TWAVNJMBKDCOOH-AATRIKPKSA-N. The full InChI is InChI=1S/C16H17FN4O2/c17-11-8-14(10-3-4-10)13(6-5-12-2-1-7-23-12)15(9-11)21(19)16(22)20-18/h1-2,5-10H,3-4,18-19H2,(H,20,22)/b6-5+.
What are the key properties of 1,3-diamino-1-[3-cyclopropyl-5-fluoro-2-[(E)-2-(furan-2-yl)ethenyl]phenyl]urea?
1,3-diamino-1-[3-cyclopropyl-5-fluoro-2-[(E)-2-(furan-2-yl)ethenyl]phenyl]urea has a molecular weight of 316.34 g/mol, XLogP of 2.73, 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-cyclopropyl-5-fluoro-2-[(E)-2-(furan-2-yl)ethenyl]phenyl]urea is sourced from PubChem (CID 144837829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).