1,3-diamino-1-[5-fluoro-2-(furan-2-ylmethylsulfanyl)-3-methylphenyl]-3-methylurea

C14H17FN4O2S — CID 144838121

IUPAC1,3-diamino-1-[5-fluoro-2-(furan-2-ylmethylsulfanyl)-3-methylphenyl]-3-methylurea
SMILESCc1cc(F)cc(N(N)C(=O)N(C)N)c1SCc1ccco1
InChIInChI=1S/C14H17FN4O2S/c1-9-6-10(15)7-12(19(17)14(20)18(2)16)13(9)22-8-11-4-3-5-21-11/h3-7H,8,16-17H2,1-2H3
InChIKeyQKPDQZBRZMDCAL-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.63
Rot. Bonds4

About 1,3-diamino-1-[5-fluoro-2-(furan-2-ylmethylsulfanyl)-3-methylphenyl]-3-methylurea

1,3-diamino-1-[5-fluoro-2-(furan-2-ylmethylsulfanyl)-3-methylphenyl]-3-methylurea (PubChem CID 144838121) has the molecular formula C14H17FN4O2S and a molecular weight of 324.38 g/mol. Its IUPAC name is 1,3-diamino-1-[5-fluoro-2-(furan-2-ylmethylsulfanyl)-3-methylphenyl]-3-methylurea.

Molecular Properties

Compound Name1,3-diamino-1-[5-fluoro-2-(furan-2-ylmethylsulfanyl)-3-methylphenyl]-3-methylurea
PubChem CID144838121
Molecular FormulaC14H17FN4O2S
Molecular Weight324.38 g/mol
Exact Mass324.11
IUPAC Name1,3-diamino-1-[5-fluoro-2-(furan-2-ylmethylsulfanyl)-3-methylphenyl]-3-methylurea
SMILESCc1cc(F)cc(N(N)C(=O)N(C)N)c1SCc1ccco1
InChIInChI=1S/C14H17FN4O2S/c1-9-6-10(15)7-12(19(17)14(20)18(2)16)13(9)22-8-11-4-3-5-21-11/h3-7H,8,16-17H2,1-2H3
InChIKeyQKPDQZBRZMDCAL-UHFFFAOYSA-N
XLogP2.63
TPSA88.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.63
H-Bond Donors ≤ 52
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-[5-fluoro-2-(furan-2-ylmethylsulfanyl)-3-methylphenyl]-3-methylurea?
The IUPAC name of 1,3-diamino-1-[5-fluoro-2-(furan-2-ylmethylsulfanyl)-3-methylphenyl]-3-methylurea (CID 144838121) is 1,3-diamino-1-[5-fluoro-2-(furan-2-ylmethylsulfanyl)-3-methylphenyl]-3-methylurea.
What is the SMILES notation for 1,3-diamino-1-[5-fluoro-2-(furan-2-ylmethylsulfanyl)-3-methylphenyl]-3-methylurea?
The canonical SMILES for 1,3-diamino-1-[5-fluoro-2-(furan-2-ylmethylsulfanyl)-3-methylphenyl]-3-methylurea is Cc1cc(F)cc(N(N)C(=O)N(C)N)c1SCc1ccco1.
What is the InChIKey of 1,3-diamino-1-[5-fluoro-2-(furan-2-ylmethylsulfanyl)-3-methylphenyl]-3-methylurea?
The InChIKey is QKPDQZBRZMDCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O2S/c1-9-6-10(15)7-12(19(17)14(20)18(2)16)13(9)22-8-11-4-3-5-21-11/h3-7H,8,16-17H2,1-2H3.
What are the key properties of 1,3-diamino-1-[5-fluoro-2-(furan-2-ylmethylsulfanyl)-3-methylphenyl]-3-methylurea?
1,3-diamino-1-[5-fluoro-2-(furan-2-ylmethylsulfanyl)-3-methylphenyl]-3-methylurea has a molecular weight of 324.38 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[5-fluoro-2-(furan-2-ylmethylsulfanyl)-3-methylphenyl]-3-methylurea is sourced from PubChem (CID 144838121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).