1-(4-isothiocyanatophenyl)-1-methoxyurea

C9H9N3O2S — CID 87804909

IUPAC1-(4-isothiocyanatophenyl)-1-methoxyurea
SMILESCON(C(N)=O)c1ccc(N=C=S)cc1
InChIInChI=1S/C9H9N3O2S/c1-14-12(9(10)13)8-4-2-7(3-5-8)11-6-15/h2-5H,1H3,(H2,10,13)
InChIKeySCIOQYAZYBIAGU-UHFFFAOYSA-N
MW223.26 g/mol
LogP1.87
Rot. Bonds3

About 1-(4-isothiocyanatophenyl)-1-methoxyurea

1-(4-isothiocyanatophenyl)-1-methoxyurea (PubChem CID 87804909) has the molecular formula C9H9N3O2S and a molecular weight of 223.26 g/mol. Its IUPAC name is 1-(4-isothiocyanatophenyl)-1-methoxyurea.

Molecular Properties

Compound Name1-(4-isothiocyanatophenyl)-1-methoxyurea
PubChem CID87804909
Molecular FormulaC9H9N3O2S
Molecular Weight223.26 g/mol
Exact Mass223.04
IUPAC Name1-(4-isothiocyanatophenyl)-1-methoxyurea
SMILESCON(C(N)=O)c1ccc(N=C=S)cc1
InChIInChI=1S/C9H9N3O2S/c1-14-12(9(10)13)8-4-2-7(3-5-8)11-6-15/h2-5H,1H3,(H2,10,13)
InChIKeySCIOQYAZYBIAGU-UHFFFAOYSA-N
XLogP1.87
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-isothiocyanatophenyl)-1-methoxyurea?
The IUPAC name of 1-(4-isothiocyanatophenyl)-1-methoxyurea (CID 87804909) is 1-(4-isothiocyanatophenyl)-1-methoxyurea.
What is the SMILES notation for 1-(4-isothiocyanatophenyl)-1-methoxyurea?
The canonical SMILES for 1-(4-isothiocyanatophenyl)-1-methoxyurea is CON(C(N)=O)c1ccc(N=C=S)cc1.
What is the InChIKey of 1-(4-isothiocyanatophenyl)-1-methoxyurea?
The InChIKey is SCIOQYAZYBIAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2S/c1-14-12(9(10)13)8-4-2-7(3-5-8)11-6-15/h2-5H,1H3,(H2,10,13).
What are the key properties of 1-(4-isothiocyanatophenyl)-1-methoxyurea?
1-(4-isothiocyanatophenyl)-1-methoxyurea has a molecular weight of 223.26 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-isothiocyanatophenyl)-1-methoxyurea is sourced from PubChem (CID 87804909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).