1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-propylurea

C13H19FN2OS — CID 56827834

IUPAC1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-propylurea
SMILESCCCNC(=O)NCCSCc1ccccc1F
InChIInChI=1S/C13H19FN2OS/c1-2-7-15-13(17)16-8-9-18-10-11-5-3-4-6-12(11)14/h3-6H,2,7-10H2,1H3,(H2,15,16,17)
InChIKeyDEMRQGGHKKQBCX-UHFFFAOYSA-N
MW270.37 g/mol
LogP2.77
Rot. Bonds7

About 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-propylurea

1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-propylurea (PubChem CID 56827834) has the molecular formula C13H19FN2OS and a molecular weight of 270.37 g/mol. Its IUPAC name is 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-propylurea.

Molecular Properties

Compound Name1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-propylurea
PubChem CID56827834
Molecular FormulaC13H19FN2OS
Molecular Weight270.37 g/mol
Exact Mass270.12
IUPAC Name1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-propylurea
SMILESCCCNC(=O)NCCSCc1ccccc1F
InChIInChI=1S/C13H19FN2OS/c1-2-7-15-13(17)16-8-9-18-10-11-5-3-4-6-12(11)14/h3-6H,2,7-10H2,1H3,(H2,15,16,17)
InChIKeyDEMRQGGHKKQBCX-UHFFFAOYSA-N
XLogP2.77
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-propylurea?
The IUPAC name of 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-propylurea (CID 56827834) is 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-propylurea.
What is the SMILES notation for 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-propylurea?
The canonical SMILES for 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-propylurea is CCCNC(=O)NCCSCc1ccccc1F.
What is the InChIKey of 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-propylurea?
The InChIKey is DEMRQGGHKKQBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2OS/c1-2-7-15-13(17)16-8-9-18-10-11-5-3-4-6-12(11)14/h3-6H,2,7-10H2,1H3,(H2,15,16,17).
What are the key properties of 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-propylurea?
1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-propylurea has a molecular weight of 270.37 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-propylurea is sourced from PubChem (CID 56827834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).