1-(2-chloro-6-methylphenyl)-3-(6-fluoro-1,2-benzoxazol-3-yl)-1-sulfanylurea

C15H11ClFN3O2S — CID 87432488

IUPAC1-(2-chloro-6-methylphenyl)-3-(6-fluoro-1,2-benzoxazol-3-yl)-1-sulfanylurea
SMILESCc1cccc(Cl)c1N(S)C(=O)Nc1noc2cc(F)ccc12
InChIInChI=1S/C15H11ClFN3O2S/c1-8-3-2-4-11(16)13(8)20(23)15(21)18-14-10-6-5-9(17)7-12(10)22-19-14/h2-7,23H,1H3,(H,18,19,21)
InChIKeyMWHDSANJTXDBJJ-UHFFFAOYSA-N
MW351.79 g/mol
LogP4.81
Rot. Bonds2

About 1-(2-chloro-6-methylphenyl)-3-(6-fluoro-1,2-benzoxazol-3-yl)-1-sulfanylurea

1-(2-chloro-6-methylphenyl)-3-(6-fluoro-1,2-benzoxazol-3-yl)-1-sulfanylurea (PubChem CID 87432488) has the molecular formula C15H11ClFN3O2S and a molecular weight of 351.79 g/mol. Its IUPAC name is 1-(2-chloro-6-methylphenyl)-3-(6-fluoro-1,2-benzoxazol-3-yl)-1-sulfanylurea.

Molecular Properties

Compound Name1-(2-chloro-6-methylphenyl)-3-(6-fluoro-1,2-benzoxazol-3-yl)-1-sulfanylurea
PubChem CID87432488
Molecular FormulaC15H11ClFN3O2S
Molecular Weight351.79 g/mol
Exact Mass351.02
IUPAC Name1-(2-chloro-6-methylphenyl)-3-(6-fluoro-1,2-benzoxazol-3-yl)-1-sulfanylurea
SMILESCc1cccc(Cl)c1N(S)C(=O)Nc1noc2cc(F)ccc12
InChIInChI=1S/C15H11ClFN3O2S/c1-8-3-2-4-11(16)13(8)20(23)15(21)18-14-10-6-5-9(17)7-12(10)22-19-14/h2-7,23H,1H3,(H,18,19,21)
InChIKeyMWHDSANJTXDBJJ-UHFFFAOYSA-N
XLogP4.81
TPSA58.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-(2-chloro-6-methylphenyl)-3-(6-fluoro-1,2-benzoxazol-3-yl)-1-sulfanylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-methylphenyl)-3-(6-fluoro-1,2-benzoxazol-3-yl)-1-sulfanylurea?
The IUPAC name of 1-(2-chloro-6-methylphenyl)-3-(6-fluoro-1,2-benzoxazol-3-yl)-1-sulfanylurea (CID 87432488) is 1-(2-chloro-6-methylphenyl)-3-(6-fluoro-1,2-benzoxazol-3-yl)-1-sulfanylurea.
What is the SMILES notation for 1-(2-chloro-6-methylphenyl)-3-(6-fluoro-1,2-benzoxazol-3-yl)-1-sulfanylurea?
The canonical SMILES for 1-(2-chloro-6-methylphenyl)-3-(6-fluoro-1,2-benzoxazol-3-yl)-1-sulfanylurea is Cc1cccc(Cl)c1N(S)C(=O)Nc1noc2cc(F)ccc12.
What is the InChIKey of 1-(2-chloro-6-methylphenyl)-3-(6-fluoro-1,2-benzoxazol-3-yl)-1-sulfanylurea?
The InChIKey is MWHDSANJTXDBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN3O2S/c1-8-3-2-4-11(16)13(8)20(23)15(21)18-14-10-6-5-9(17)7-12(10)22-19-14/h2-7,23H,1H3,(H,18,19,21).
What are the key properties of 1-(2-chloro-6-methylphenyl)-3-(6-fluoro-1,2-benzoxazol-3-yl)-1-sulfanylurea?
1-(2-chloro-6-methylphenyl)-3-(6-fluoro-1,2-benzoxazol-3-yl)-1-sulfanylurea has a molecular weight of 351.79 g/mol, XLogP of 4.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-methylphenyl)-3-(6-fluoro-1,2-benzoxazol-3-yl)-1-sulfanylurea is sourced from PubChem (CID 87432488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).