1-amino-3-[3-cyclopropyl-4-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea

C15H16FN3O2S — CID 144838873

IUPAC1-amino-3-[3-cyclopropyl-4-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea
SMILESNNC(=O)Nc1ccc(F)c(C2CC2)c1SCc1ccco1
InChIInChI=1S/C15H16FN3O2S/c16-11-5-6-12(18-15(20)19-17)14(13(11)9-3-4-9)22-8-10-2-1-7-21-10/h1-2,5-7,9H,3-4,8,17H2,(H2,18,19,20)
InChIKeyFRBSUFFOFXHNOI-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.58
Rot. Bonds5

About 1-amino-3-[3-cyclopropyl-4-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea

1-amino-3-[3-cyclopropyl-4-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea (PubChem CID 144838873) has the molecular formula C15H16FN3O2S and a molecular weight of 321.38 g/mol. Its IUPAC name is 1-amino-3-[3-cyclopropyl-4-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-amino-3-[3-cyclopropyl-4-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea
PubChem CID144838873
Molecular FormulaC15H16FN3O2S
Molecular Weight321.38 g/mol
Exact Mass321.09
IUPAC Name1-amino-3-[3-cyclopropyl-4-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea
SMILESNNC(=O)Nc1ccc(F)c(C2CC2)c1SCc1ccco1
InChIInChI=1S/C15H16FN3O2S/c16-11-5-6-12(18-15(20)19-17)14(13(11)9-3-4-9)22-8-10-2-1-7-21-10/h1-2,5-7,9H,3-4,8,17H2,(H2,18,19,20)
InChIKeyFRBSUFFOFXHNOI-UHFFFAOYSA-N
XLogP3.58
TPSA80.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.58
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-amino-3-[3-cyclopropyl-4-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea?
The IUPAC name of 1-amino-3-[3-cyclopropyl-4-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea (CID 144838873) is 1-amino-3-[3-cyclopropyl-4-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1-amino-3-[3-cyclopropyl-4-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea?
The canonical SMILES for 1-amino-3-[3-cyclopropyl-4-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea is NNC(=O)Nc1ccc(F)c(C2CC2)c1SCc1ccco1.
What is the InChIKey of 1-amino-3-[3-cyclopropyl-4-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea?
The InChIKey is FRBSUFFOFXHNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O2S/c16-11-5-6-12(18-15(20)19-17)14(13(11)9-3-4-9)22-8-10-2-1-7-21-10/h1-2,5-7,9H,3-4,8,17H2,(H2,18,19,20).
What are the key properties of 1-amino-3-[3-cyclopropyl-4-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea?
1-amino-3-[3-cyclopropyl-4-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea has a molecular weight of 321.38 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[3-cyclopropyl-4-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea is sourced from PubChem (CID 144838873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).