1-[2-[1-(disulfanyl)ethyl]-3,4,6-trifluorophenyl]-3-methoxyurea

C10H11F3N2O2S2 — CID 134267229

IUPAC1-[2-[1-(disulfanyl)ethyl]-3,4,6-trifluorophenyl]-3-methoxyurea
SMILESCONC(=O)Nc1c(F)cc(F)c(F)c1C(C)SS
InChIInChI=1S/C10H11F3N2O2S2/c1-4(19-18)7-8(13)5(11)3-6(12)9(7)14-10(16)15-17-2/h3-4,18H,1-2H3,(H2,14,15,16)
InChIKeyDKVWTKOWJSSCCN-UHFFFAOYSA-N
MW312.34 g/mol
LogP3.43
Rot. Bonds4

About 1-[2-[1-(disulfanyl)ethyl]-3,4,6-trifluorophenyl]-3-methoxyurea

1-[2-[1-(disulfanyl)ethyl]-3,4,6-trifluorophenyl]-3-methoxyurea (PubChem CID 134267229) has the molecular formula C10H11F3N2O2S2 and a molecular weight of 312.34 g/mol. Its IUPAC name is 1-[2-[1-(disulfanyl)ethyl]-3,4,6-trifluorophenyl]-3-methoxyurea.

Molecular Properties

Compound Name1-[2-[1-(disulfanyl)ethyl]-3,4,6-trifluorophenyl]-3-methoxyurea
PubChem CID134267229
Molecular FormulaC10H11F3N2O2S2
Molecular Weight312.34 g/mol
Exact Mass312.02
IUPAC Name1-[2-[1-(disulfanyl)ethyl]-3,4,6-trifluorophenyl]-3-methoxyurea
SMILESCONC(=O)Nc1c(F)cc(F)c(F)c1C(C)SS
InChIInChI=1S/C10H11F3N2O2S2/c1-4(19-18)7-8(13)5(11)3-6(12)9(7)14-10(16)15-17-2/h3-4,18H,1-2H3,(H2,14,15,16)
InChIKeyDKVWTKOWJSSCCN-UHFFFAOYSA-N
XLogP3.43
TPSA50.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(disulfanyl)ethyl]-3,4,6-trifluorophenyl]-3-methoxyurea?
The IUPAC name of 1-[2-[1-(disulfanyl)ethyl]-3,4,6-trifluorophenyl]-3-methoxyurea (CID 134267229) is 1-[2-[1-(disulfanyl)ethyl]-3,4,6-trifluorophenyl]-3-methoxyurea.
What is the SMILES notation for 1-[2-[1-(disulfanyl)ethyl]-3,4,6-trifluorophenyl]-3-methoxyurea?
The canonical SMILES for 1-[2-[1-(disulfanyl)ethyl]-3,4,6-trifluorophenyl]-3-methoxyurea is CONC(=O)Nc1c(F)cc(F)c(F)c1C(C)SS.
What is the InChIKey of 1-[2-[1-(disulfanyl)ethyl]-3,4,6-trifluorophenyl]-3-methoxyurea?
The InChIKey is DKVWTKOWJSSCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O2S2/c1-4(19-18)7-8(13)5(11)3-6(12)9(7)14-10(16)15-17-2/h3-4,18H,1-2H3,(H2,14,15,16).
What are the key properties of 1-[2-[1-(disulfanyl)ethyl]-3,4,6-trifluorophenyl]-3-methoxyurea?
1-[2-[1-(disulfanyl)ethyl]-3,4,6-trifluorophenyl]-3-methoxyurea has a molecular weight of 312.34 g/mol, XLogP of 3.43, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(disulfanyl)ethyl]-3,4,6-trifluorophenyl]-3-methoxyurea is sourced from PubChem (CID 134267229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).