1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-phenylurea

C16H16ClFN2OS — CID 2177821

IUPAC1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-phenylurea
SMILESO=C(NCCSCc1c(F)cccc1Cl)Nc1ccccc1
InChIInChI=1S/C16H16ClFN2OS/c17-14-7-4-8-15(18)13(14)11-22-10-9-19-16(21)20-12-5-2-1-3-6-12/h1-8H,9-11H2,(H2,19,20,21)
InChIKeyBHJYAIKXIIXHJD-UHFFFAOYSA-N
MW338.83 g/mol
LogP4.53
Rot. Bonds6

About 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-phenylurea

1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-phenylurea (PubChem CID 2177821) has the molecular formula C16H16ClFN2OS and a molecular weight of 338.83 g/mol. Its IUPAC name is 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-phenylurea
PubChem CID2177821
Molecular FormulaC16H16ClFN2OS
Molecular Weight338.83 g/mol
Exact Mass338.07
IUPAC Name1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-phenylurea
SMILESO=C(NCCSCc1c(F)cccc1Cl)Nc1ccccc1
InChIInChI=1S/C16H16ClFN2OS/c17-14-7-4-8-15(18)13(14)11-22-10-9-19-16(21)20-12-5-2-1-3-6-12/h1-8H,9-11H2,(H2,19,20,21)
InChIKeyBHJYAIKXIIXHJD-UHFFFAOYSA-N
XLogP4.53
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.83
LogP ≤ 54.53
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-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-phenylurea?
The IUPAC name of 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-phenylurea (CID 2177821) is 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-phenylurea.
What is the SMILES notation for 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-phenylurea?
The canonical SMILES for 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-phenylurea is O=C(NCCSCc1c(F)cccc1Cl)Nc1ccccc1.
What is the InChIKey of 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-phenylurea?
The InChIKey is BHJYAIKXIIXHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2OS/c17-14-7-4-8-15(18)13(14)11-22-10-9-19-16(21)20-12-5-2-1-3-6-12/h1-8H,9-11H2,(H2,19,20,21).
What are the key properties of 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-phenylurea?
1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-phenylurea has a molecular weight of 338.83 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-phenylurea is sourced from PubChem (CID 2177821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).