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

C17H13Cl3N2O5S — CID 87786041

IUPAC1-[2-chloro-5-(2,4-dichlorophenoxy)-4-hydroxyphenyl]-3-(2-oxooxolan-3-yl)-1-sulfanylurea
SMILESO=C1OCCC1NC(=O)N(S)c1cc(Oc2ccc(Cl)cc2Cl)c(O)cc1Cl
InChIInChI=1S/C17H13Cl3N2O5S/c18-8-1-2-14(10(20)5-8)27-15-7-12(9(19)6-13(15)23)22(28)17(25)21-11-3-4-26-16(11)24/h1-2,5-7,11,23,28H,3-4H2,(H,21,25)
InChIKeyBCFCEACARMVZHB-UHFFFAOYSA-N
MW463.73 g/mol
LogP4.82
Rot. Bonds4

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

1-[2-chloro-5-(2,4-dichlorophenoxy)-4-hydroxyphenyl]-3-(2-oxooxolan-3-yl)-1-sulfanylurea (PubChem CID 87786041) has the molecular formula C17H13Cl3N2O5S and a molecular weight of 463.73 g/mol. Its IUPAC name is 1-[2-chloro-5-(2,4-dichlorophenoxy)-4-hydroxyphenyl]-3-(2-oxooxolan-3-yl)-1-sulfanylurea.

Molecular Properties

Compound Name1-[2-chloro-5-(2,4-dichlorophenoxy)-4-hydroxyphenyl]-3-(2-oxooxolan-3-yl)-1-sulfanylurea
PubChem CID87786041
Molecular FormulaC17H13Cl3N2O5S
Molecular Weight463.73 g/mol
Exact Mass461.96
IUPAC Name1-[2-chloro-5-(2,4-dichlorophenoxy)-4-hydroxyphenyl]-3-(2-oxooxolan-3-yl)-1-sulfanylurea
SMILESO=C1OCCC1NC(=O)N(S)c1cc(Oc2ccc(Cl)cc2Cl)c(O)cc1Cl
InChIInChI=1S/C17H13Cl3N2O5S/c18-8-1-2-14(10(20)5-8)27-15-7-12(9(19)6-13(15)23)22(28)17(25)21-11-3-4-26-16(11)24/h1-2,5-7,11,23,28H,3-4H2,(H,21,25)
InChIKeyBCFCEACARMVZHB-UHFFFAOYSA-N
XLogP4.82
TPSA88.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.73
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(4-fluorophenyl)-1-sulfanylurea
CID 87786383
5-chloro-2-hydroxy-N-(2-oxooxolan-3-yl)benzamide
CID 43824572
N-[(3R)-2-oxooxolan-3-yl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 2525176
2-amino-4-chloro-N-(2-oxooxolan-3-yl)benzamide
CID 43822721
2-(4-chloro-2-methylanilino)-N-[(3S)-2-oxooxolan-3-yl]acetamide
CID 155558517
5-chloro-2-(2,4-dichlorophenoxy)phenol;2-methylprop-2-enoic acid
CID 67533473
5-chloro-2-(2,4-dichlorophenoxy)phenol;phosphoric acid
CID 87201530
5-chloro-2-(2,4-dichlorophenoxy)phenol;phosphoric acid
CID 66601504
1-(4-chlorophenyl)-N-(2-oxooxolan-3-yl)cyclopropane-1-carboxamide
CID 73033106
3-[1-(2,4-dichlorophenyl)ethylamino]oxolan-2-one
CID 43823973
5-[(cyclohexylamino)methyl]-2-(2,4-dichlorophenoxy)phenol
CID 71733465

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(2,4-dichlorophenoxy)-4-hydroxyphenyl]-3-(2-oxooxolan-3-yl)-1-sulfanylurea?
The IUPAC name of 1-[2-chloro-5-(2,4-dichlorophenoxy)-4-hydroxyphenyl]-3-(2-oxooxolan-3-yl)-1-sulfanylurea (CID 87786041) is 1-[2-chloro-5-(2,4-dichlorophenoxy)-4-hydroxyphenyl]-3-(2-oxooxolan-3-yl)-1-sulfanylurea.
What is the SMILES notation for 1-[2-chloro-5-(2,4-dichlorophenoxy)-4-hydroxyphenyl]-3-(2-oxooxolan-3-yl)-1-sulfanylurea?
The canonical SMILES for 1-[2-chloro-5-(2,4-dichlorophenoxy)-4-hydroxyphenyl]-3-(2-oxooxolan-3-yl)-1-sulfanylurea is O=C1OCCC1NC(=O)N(S)c1cc(Oc2ccc(Cl)cc2Cl)c(O)cc1Cl.
What is the InChIKey of 1-[2-chloro-5-(2,4-dichlorophenoxy)-4-hydroxyphenyl]-3-(2-oxooxolan-3-yl)-1-sulfanylurea?
The InChIKey is BCFCEACARMVZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl3N2O5S/c18-8-1-2-14(10(20)5-8)27-15-7-12(9(19)6-13(15)23)22(28)17(25)21-11-3-4-26-16(11)24/h1-2,5-7,11,23,28H,3-4H2,(H,21,25).
What are the key properties of 1-[2-chloro-5-(2,4-dichlorophenoxy)-4-hydroxyphenyl]-3-(2-oxooxolan-3-yl)-1-sulfanylurea?
1-[2-chloro-5-(2,4-dichlorophenoxy)-4-hydroxyphenyl]-3-(2-oxooxolan-3-yl)-1-sulfanylurea has a molecular weight of 463.73 g/mol, XLogP of 4.82, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(2,4-dichlorophenoxy)-4-hydroxyphenyl]-3-(2-oxooxolan-3-yl)-1-sulfanylurea is sourced from PubChem (CID 87786041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).