1-[2-(2-chlorophenoxy)ethyl]-3-(2,4-dimethoxyphenyl)thiourea

C17H19ClN2O3S — CID 100749820

IUPAC1-[2-(2-chlorophenoxy)ethyl]-3-(2,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NCCOc2ccccc2Cl)c(OC)c1
InChIInChI=1S/C17H19ClN2O3S/c1-21-12-7-8-14(16(11-12)22-2)20-17(24)19-9-10-23-15-6-4-3-5-13(15)18/h3-8,11H,9-10H2,1-2H3,(H2,19,20,24)
InChIKeyPZWZJVUTSPEKFB-UHFFFAOYSA-N
MW366.87 g/mol
LogP3.72
Rot. Bonds7

About 1-[2-(2-chlorophenoxy)ethyl]-3-(2,4-dimethoxyphenyl)thiourea

1-[2-(2-chlorophenoxy)ethyl]-3-(2,4-dimethoxyphenyl)thiourea (PubChem CID 100749820) has the molecular formula C17H19ClN2O3S and a molecular weight of 366.87 g/mol. Its IUPAC name is 1-[2-(2-chlorophenoxy)ethyl]-3-(2,4-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(2-chlorophenoxy)ethyl]-3-(2,4-dimethoxyphenyl)thiourea
PubChem CID100749820
Molecular FormulaC17H19ClN2O3S
Molecular Weight366.87 g/mol
Exact Mass366.08
IUPAC Name1-[2-(2-chlorophenoxy)ethyl]-3-(2,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NCCOc2ccccc2Cl)c(OC)c1
InChIInChI=1S/C17H19ClN2O3S/c1-21-12-7-8-14(16(11-12)22-2)20-17(24)19-9-10-23-15-6-4-3-5-13(15)18/h3-8,11H,9-10H2,1-2H3,(H2,19,20,24)
InChIKeyPZWZJVUTSPEKFB-UHFFFAOYSA-N
XLogP3.72
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.87
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-chlorophenoxy)ethyl]-3-(8-methoxyquinolin-5-yl)thiourea
CID 100750159
1-[2-(2-chlorophenoxy)ethyl]-3-phenylthiourea
CID 4592854
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,4-dimethoxyphenyl)thiourea
CID 2171190
1-(2,4-dimethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100614857
1-[2-(2-methoxyphenoxy)ethyl]-3-(4-methoxyphenyl)thiourea
CID 8680445
1-(2,4-dimethoxyphenyl)-3-undecylthiourea
CID 19651293
1-[2-(2-chlorophenoxy)ethyl]-3-(4-methylphenyl)thiourea
CID 100749748
1-(2,4-dimethoxyphenyl)-3-octylthiourea
CID 4299563
1-[2-(2-chlorophenoxy)ethyl]-3-(4-fluorophenyl)thiourea
CID 100749849
N-[2-(2-chlorophenoxy)ethyl]-6-methoxynaphthalene-2-carboxamide
CID 5302938
methyl 3-[2-(2-chlorophenoxy)ethylcarbamothioylamino]benzoate
CID 100749989
1-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)thiourea
CID 100616341

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenoxy)ethyl]-3-(2,4-dimethoxyphenyl)thiourea?
The IUPAC name of 1-[2-(2-chlorophenoxy)ethyl]-3-(2,4-dimethoxyphenyl)thiourea (CID 100749820) is 1-[2-(2-chlorophenoxy)ethyl]-3-(2,4-dimethoxyphenyl)thiourea.
What is the SMILES notation for 1-[2-(2-chlorophenoxy)ethyl]-3-(2,4-dimethoxyphenyl)thiourea?
The canonical SMILES for 1-[2-(2-chlorophenoxy)ethyl]-3-(2,4-dimethoxyphenyl)thiourea is COc1ccc(NC(=S)NCCOc2ccccc2Cl)c(OC)c1.
What is the InChIKey of 1-[2-(2-chlorophenoxy)ethyl]-3-(2,4-dimethoxyphenyl)thiourea?
The InChIKey is PZWZJVUTSPEKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O3S/c1-21-12-7-8-14(16(11-12)22-2)20-17(24)19-9-10-23-15-6-4-3-5-13(15)18/h3-8,11H,9-10H2,1-2H3,(H2,19,20,24).
What are the key properties of 1-[2-(2-chlorophenoxy)ethyl]-3-(2,4-dimethoxyphenyl)thiourea?
1-[2-(2-chlorophenoxy)ethyl]-3-(2,4-dimethoxyphenyl)thiourea has a molecular weight of 366.87 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenoxy)ethyl]-3-(2,4-dimethoxyphenyl)thiourea is sourced from PubChem (CID 100749820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).