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

C19H19Cl3N2O3S — CID 87785760

IUPAC1-[2-chloro-5-(2,4-dichlorophenoxy)-4-hydroxyphenyl]-3-cyclohexyl-1-sulfanylurea
SMILESO=C(NC1CCCCC1)N(S)c1cc(Oc2ccc(Cl)cc2Cl)c(O)cc1Cl
InChIInChI=1S/C19H19Cl3N2O3S/c20-11-6-7-17(14(22)8-11)27-18-10-15(13(21)9-16(18)25)24(28)19(26)23-12-4-2-1-3-5-12/h6-10,12,25,28H,1-5H2,(H,23,26)
InChIKeyRNXWLMRMCXXPJY-UHFFFAOYSA-N
MW461.80 g/mol
LogP6.84
Rot. Bonds4

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

1-[2-chloro-5-(2,4-dichlorophenoxy)-4-hydroxyphenyl]-3-cyclohexyl-1-sulfanylurea (PubChem CID 87785760) has the molecular formula C19H19Cl3N2O3S and a molecular weight of 461.80 g/mol. Its IUPAC name is 1-[2-chloro-5-(2,4-dichlorophenoxy)-4-hydroxyphenyl]-3-cyclohexyl-1-sulfanylurea.

Molecular Properties

Compound Name1-[2-chloro-5-(2,4-dichlorophenoxy)-4-hydroxyphenyl]-3-cyclohexyl-1-sulfanylurea
PubChem CID87785760
Molecular FormulaC19H19Cl3N2O3S
Molecular Weight461.80 g/mol
Exact Mass460.02
IUPAC Name1-[2-chloro-5-(2,4-dichlorophenoxy)-4-hydroxyphenyl]-3-cyclohexyl-1-sulfanylurea
SMILESO=C(NC1CCCCC1)N(S)c1cc(Oc2ccc(Cl)cc2Cl)c(O)cc1Cl
InChIInChI=1S/C19H19Cl3N2O3S/c20-11-6-7-17(14(22)8-11)27-18-10-15(13(21)9-16(18)25)24(28)19(26)23-12-4-2-1-3-5-12/h6-10,12,25,28H,1-5H2,(H,23,26)
InChIKeyRNXWLMRMCXXPJY-UHFFFAOYSA-N
XLogP6.84
TPSA61.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.80
LogP ≤ 56.84
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-(2-oxooxolan-3-yl)-1-sulfanylurea
CID 87786041
1-[2-chloro-5-(2,4-dichlorophenoxy)-4-hydroxyphenyl]-3-(4-fluorophenyl)-1-sulfanylurea
CID 87786383
5-[(cyclohexylamino)methyl]-2-(2,4-dichlorophenoxy)phenol
CID 71733465
N-cyclopentyl-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]acetamide
CID 112990888
[2-(cyclopentylamino)-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 3987255
N-cyclopentyl-2-(2,5-dichlorophenoxy)acetamide
CID 841562
2-(2,4-dichlorophenoxy)-N-piperidin-4-ylacetamide;hydrochloride
CID 119385688
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-cycloheptylacetamide
CID 2177494
[2-(cycloheptylamino)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 3970402
[2-(cyclohexylamino)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 4516239
N-cyclopentyl-2-(2,4-dichloroanilino)acetamide
CID 28572342
[2-(cycloheptylamino)-2-oxoethyl] 2,5-dichlorobenzoate
CID 4803859

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(2,4-dichlorophenoxy)-4-hydroxyphenyl]-3-cyclohexyl-1-sulfanylurea?
The IUPAC name of 1-[2-chloro-5-(2,4-dichlorophenoxy)-4-hydroxyphenyl]-3-cyclohexyl-1-sulfanylurea (CID 87785760) is 1-[2-chloro-5-(2,4-dichlorophenoxy)-4-hydroxyphenyl]-3-cyclohexyl-1-sulfanylurea.
What is the SMILES notation for 1-[2-chloro-5-(2,4-dichlorophenoxy)-4-hydroxyphenyl]-3-cyclohexyl-1-sulfanylurea?
The canonical SMILES for 1-[2-chloro-5-(2,4-dichlorophenoxy)-4-hydroxyphenyl]-3-cyclohexyl-1-sulfanylurea is O=C(NC1CCCCC1)N(S)c1cc(Oc2ccc(Cl)cc2Cl)c(O)cc1Cl.
What is the InChIKey of 1-[2-chloro-5-(2,4-dichlorophenoxy)-4-hydroxyphenyl]-3-cyclohexyl-1-sulfanylurea?
The InChIKey is RNXWLMRMCXXPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl3N2O3S/c20-11-6-7-17(14(22)8-11)27-18-10-15(13(21)9-16(18)25)24(28)19(26)23-12-4-2-1-3-5-12/h6-10,12,25,28H,1-5H2,(H,23,26).
What are the key properties of 1-[2-chloro-5-(2,4-dichlorophenoxy)-4-hydroxyphenyl]-3-cyclohexyl-1-sulfanylurea?
1-[2-chloro-5-(2,4-dichlorophenoxy)-4-hydroxyphenyl]-3-cyclohexyl-1-sulfanylurea has a molecular weight of 461.80 g/mol, XLogP of 6.84, 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-cyclohexyl-1-sulfanylurea is sourced from PubChem (CID 87785760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).