1,3-diamino-1-[3-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea

C12H13FN4O2S — CID 144837877

IUPAC1,3-diamino-1-[3-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea
SMILESNNC(=O)N(N)c1cccc(F)c1SCc1ccco1
InChIInChI=1S/C12H13FN4O2S/c13-9-4-1-5-10(17(15)12(18)16-14)11(9)20-7-8-3-2-6-19-8/h1-6H,7,14-15H2,(H,16,18)
InChIKeyOHHNQVZDNLTGQJ-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.97
Rot. Bonds4

About 1,3-diamino-1-[3-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea

1,3-diamino-1-[3-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea (PubChem CID 144837877) has the molecular formula C12H13FN4O2S and a molecular weight of 296.33 g/mol. Its IUPAC name is 1,3-diamino-1-[3-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1,3-diamino-1-[3-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea
PubChem CID144837877
Molecular FormulaC12H13FN4O2S
Molecular Weight296.33 g/mol
Exact Mass296.07
IUPAC Name1,3-diamino-1-[3-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea
SMILESNNC(=O)N(N)c1cccc(F)c1SCc1ccco1
InChIInChI=1S/C12H13FN4O2S/c13-9-4-1-5-10(17(15)12(18)16-14)11(9)20-7-8-3-2-6-19-8/h1-6H,7,14-15H2,(H,16,18)
InChIKeyOHHNQVZDNLTGQJ-UHFFFAOYSA-N
XLogP1.97
TPSA97.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea?
The IUPAC name of 1,3-diamino-1-[3-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea (CID 144837877) is 1,3-diamino-1-[3-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1,3-diamino-1-[3-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea?
The canonical SMILES for 1,3-diamino-1-[3-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea is NNC(=O)N(N)c1cccc(F)c1SCc1ccco1.
What is the InChIKey of 1,3-diamino-1-[3-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea?
The InChIKey is OHHNQVZDNLTGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O2S/c13-9-4-1-5-10(17(15)12(18)16-14)11(9)20-7-8-3-2-6-19-8/h1-6H,7,14-15H2,(H,16,18).
What are the key properties of 1,3-diamino-1-[3-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea?
1,3-diamino-1-[3-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea has a molecular weight of 296.33 g/mol, XLogP of 1.97, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[3-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea is sourced from PubChem (CID 144837877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).