1-[2-chloro-5-(2,4-dichlorophenoxy)-4-hydroxyphenyl]-3-(4-fluorophenyl)-1-sulfanylurea

C19H12Cl3FN2O3S — CID 87786383

IUPAC1-[2-chloro-5-(2,4-dichlorophenoxy)-4-hydroxyphenyl]-3-(4-fluorophenyl)-1-sulfanylurea
SMILESO=C(Nc1ccc(F)cc1)N(S)c1cc(Oc2ccc(Cl)cc2Cl)c(O)cc1Cl
InChIInChI=1S/C19H12Cl3FN2O3S/c20-10-1-6-17(14(22)7-10)28-18-9-15(13(21)8-16(18)26)25(29)19(27)24-12-4-2-11(23)3-5-12/h1-9,26,29H,(H,24,27)
InChIKeyOXKMKCUVIRKHLH-UHFFFAOYSA-N
MW473.74 g/mol
LogP7.17
Rot. Bonds4

About 1-[2-chloro-5-(2,4-dichlorophenoxy)-4-hydroxyphenyl]-3-(4-fluorophenyl)-1-sulfanylurea

1-[2-chloro-5-(2,4-dichlorophenoxy)-4-hydroxyphenyl]-3-(4-fluorophenyl)-1-sulfanylurea (PubChem CID 87786383) has the molecular formula C19H12Cl3FN2O3S and a molecular weight of 473.74 g/mol. Its IUPAC name is 1-[2-chloro-5-(2,4-dichlorophenoxy)-4-hydroxyphenyl]-3-(4-fluorophenyl)-1-sulfanylurea.

Molecular Properties

Compound Name1-[2-chloro-5-(2,4-dichlorophenoxy)-4-hydroxyphenyl]-3-(4-fluorophenyl)-1-sulfanylurea
PubChem CID87786383
Molecular FormulaC19H12Cl3FN2O3S
Molecular Weight473.74 g/mol
Exact Mass471.96
IUPAC Name1-[2-chloro-5-(2,4-dichlorophenoxy)-4-hydroxyphenyl]-3-(4-fluorophenyl)-1-sulfanylurea
SMILESO=C(Nc1ccc(F)cc1)N(S)c1cc(Oc2ccc(Cl)cc2Cl)c(O)cc1Cl
InChIInChI=1S/C19H12Cl3FN2O3S/c20-10-1-6-17(14(22)7-10)28-18-9-15(13(21)8-16(18)26)25(29)19(27)24-12-4-2-11(23)3-5-12/h1-9,26,29H,(H,24,27)
InChIKeyOXKMKCUVIRKHLH-UHFFFAOYSA-N
XLogP7.17
TPSA61.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.74
LogP ≤ 57.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-chloro-5-(2,4-dichlorophenoxy)-4-hydroxyphenyl]-3-cyclohexyl-1-sulfanylurea
CID 87785760
1-[2-chloro-5-(2,4-dichlorophenoxy)-4-hydroxyphenyl]-3-(2-oxooxolan-3-yl)-1-sulfanylurea
CID 87786041
1-(5-chloro-2-hydroxyphenyl)-1-sulfanyl-3-[4-(trifluoromethyl)phenyl]urea
CID 87656350
2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(4-fluorophenyl)acetamide
CID 2500780
5-chloro-2-(2,4-dichlorophenoxy)phenol;phosphoric acid
CID 87201530
5-chloro-2-(2,4-dichlorophenoxy)phenol;phosphoric acid
CID 66601504
5-chloro-2-(2,4-dichlorophenoxy)phenol;ethanol
CID 67724550
N-[4-[[2-(2,4-dichlorophenoxy)-6-fluorophenyl]sulfamoyl]phenyl]acetamide
CID 11155608
2-(2,4-dichlorophenoxy)-N-(4-hydroxyphenyl)acetamide
CID 976414
(Z)-4-[4-(2,4-dichlorophenoxy)anilino]-4-oxobut-2-enoic acid
CID 25251032
5-(chloromethyl)-2-(2,4-dichlorophenoxy)phenol
CID 23656591
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)acetate
CID 7764675

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(2,4-dichlorophenoxy)-4-hydroxyphenyl]-3-(4-fluorophenyl)-1-sulfanylurea?
The IUPAC name of 1-[2-chloro-5-(2,4-dichlorophenoxy)-4-hydroxyphenyl]-3-(4-fluorophenyl)-1-sulfanylurea (CID 87786383) is 1-[2-chloro-5-(2,4-dichlorophenoxy)-4-hydroxyphenyl]-3-(4-fluorophenyl)-1-sulfanylurea.
What is the SMILES notation for 1-[2-chloro-5-(2,4-dichlorophenoxy)-4-hydroxyphenyl]-3-(4-fluorophenyl)-1-sulfanylurea?
The canonical SMILES for 1-[2-chloro-5-(2,4-dichlorophenoxy)-4-hydroxyphenyl]-3-(4-fluorophenyl)-1-sulfanylurea is O=C(Nc1ccc(F)cc1)N(S)c1cc(Oc2ccc(Cl)cc2Cl)c(O)cc1Cl.
What is the InChIKey of 1-[2-chloro-5-(2,4-dichlorophenoxy)-4-hydroxyphenyl]-3-(4-fluorophenyl)-1-sulfanylurea?
The InChIKey is OXKMKCUVIRKHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl3FN2O3S/c20-10-1-6-17(14(22)7-10)28-18-9-15(13(21)8-16(18)26)25(29)19(27)24-12-4-2-11(23)3-5-12/h1-9,26,29H,(H,24,27).
What are the key properties of 1-[2-chloro-5-(2,4-dichlorophenoxy)-4-hydroxyphenyl]-3-(4-fluorophenyl)-1-sulfanylurea?
1-[2-chloro-5-(2,4-dichlorophenoxy)-4-hydroxyphenyl]-3-(4-fluorophenyl)-1-sulfanylurea has a molecular weight of 473.74 g/mol, XLogP of 7.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(2,4-dichlorophenoxy)-4-hydroxyphenyl]-3-(4-fluorophenyl)-1-sulfanylurea is sourced from PubChem (CID 87786383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).