1-(3-aminosulfanylphenyl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea

C17H15FN4O2S2 — CID 177198734

IUPAC1-(3-aminosulfanylphenyl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea
SMILESCN(C(=O)Nc1ncc(Oc2cccc(F)c2)s1)c1cccc(SN)c1
InChIInChI=1S/C17H15FN4O2S2/c1-22(12-5-3-7-14(9-12)26-19)17(23)21-16-20-10-15(25-16)24-13-6-2-4-11(18)8-13/h2-10H,19H2,1H3,(H,20,21,23)
InChIKeyWQMWQDFKXGZDJH-UHFFFAOYSA-N
MW390.47 g/mol
LogP4.71
Rot. Bonds5

About 1-(3-aminosulfanylphenyl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea

1-(3-aminosulfanylphenyl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea (PubChem CID 177198734) has the molecular formula C17H15FN4O2S2 and a molecular weight of 390.47 g/mol. Its IUPAC name is 1-(3-aminosulfanylphenyl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea.

Molecular Properties

Compound Name1-(3-aminosulfanylphenyl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea
PubChem CID177198734
Molecular FormulaC17H15FN4O2S2
Molecular Weight390.47 g/mol
Exact Mass390.06
IUPAC Name1-(3-aminosulfanylphenyl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea
SMILESCN(C(=O)Nc1ncc(Oc2cccc(F)c2)s1)c1cccc(SN)c1
InChIInChI=1S/C17H15FN4O2S2/c1-22(12-5-3-7-14(9-12)26-19)17(23)21-16-20-10-15(25-16)24-13-6-2-4-11(18)8-13/h2-10H,19H2,1H3,(H,20,21,23)
InChIKeyWQMWQDFKXGZDJH-UHFFFAOYSA-N
XLogP4.71
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminosulfanylphenyl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea?
The IUPAC name of 1-(3-aminosulfanylphenyl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea (CID 177198734) is 1-(3-aminosulfanylphenyl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea.
What is the SMILES notation for 1-(3-aminosulfanylphenyl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea?
The canonical SMILES for 1-(3-aminosulfanylphenyl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea is CN(C(=O)Nc1ncc(Oc2cccc(F)c2)s1)c1cccc(SN)c1.
What is the InChIKey of 1-(3-aminosulfanylphenyl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea?
The InChIKey is WQMWQDFKXGZDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O2S2/c1-22(12-5-3-7-14(9-12)26-19)17(23)21-16-20-10-15(25-16)24-13-6-2-4-11(18)8-13/h2-10H,19H2,1H3,(H,20,21,23).
What are the key properties of 1-(3-aminosulfanylphenyl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea?
1-(3-aminosulfanylphenyl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea has a molecular weight of 390.47 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminosulfanylphenyl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea is sourced from PubChem (CID 177198734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).