1,3-diamino-1-[3-ethyl-4-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea

C14H17FN4O2S — CID 144839036

IUPAC1,3-diamino-1-[3-ethyl-4-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea
SMILESCCc1c(F)ccc(N(N)C(=O)NN)c1SCc1ccco1
InChIInChI=1S/C14H17FN4O2S/c1-2-10-11(15)5-6-12(19(17)14(20)18-16)13(10)22-8-9-4-3-7-21-9/h3-7H,2,8,16-17H2,1H3,(H,18,20)
InChIKeyFCGCRHZNZXAABI-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.54
Rot. Bonds5

About 1,3-diamino-1-[3-ethyl-4-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea

1,3-diamino-1-[3-ethyl-4-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea (PubChem CID 144839036) has the molecular formula C14H17FN4O2S and a molecular weight of 324.38 g/mol. Its IUPAC name is 1,3-diamino-1-[3-ethyl-4-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1,3-diamino-1-[3-ethyl-4-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea
PubChem CID144839036
Molecular FormulaC14H17FN4O2S
Molecular Weight324.38 g/mol
Exact Mass324.11
IUPAC Name1,3-diamino-1-[3-ethyl-4-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea
SMILESCCc1c(F)ccc(N(N)C(=O)NN)c1SCc1ccco1
InChIInChI=1S/C14H17FN4O2S/c1-2-10-11(15)5-6-12(19(17)14(20)18-16)13(10)22-8-9-4-3-7-21-9/h3-7H,2,8,16-17H2,1H3,(H,18,20)
InChIKeyFCGCRHZNZXAABI-UHFFFAOYSA-N
XLogP2.54
TPSA97.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.54
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-ethyl-4-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea?
The IUPAC name of 1,3-diamino-1-[3-ethyl-4-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea (CID 144839036) is 1,3-diamino-1-[3-ethyl-4-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1,3-diamino-1-[3-ethyl-4-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea?
The canonical SMILES for 1,3-diamino-1-[3-ethyl-4-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea is CCc1c(F)ccc(N(N)C(=O)NN)c1SCc1ccco1.
What is the InChIKey of 1,3-diamino-1-[3-ethyl-4-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea?
The InChIKey is FCGCRHZNZXAABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O2S/c1-2-10-11(15)5-6-12(19(17)14(20)18-16)13(10)22-8-9-4-3-7-21-9/h3-7H,2,8,16-17H2,1H3,(H,18,20).
What are the key properties of 1,3-diamino-1-[3-ethyl-4-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea?
1,3-diamino-1-[3-ethyl-4-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea has a molecular weight of 324.38 g/mol, XLogP of 2.54, 5 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-ethyl-4-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea is sourced from PubChem (CID 144839036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).