1-[2-(3-methylphenoxy)ethyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea

C22H29N3O2S — CID 60604711

IUPAC1-[2-(3-methylphenoxy)ethyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea
SMILESCc1cccc(OCCNC(=O)Nc2ccc(CCN3CCSCC3)cc2)c1
InChIInChI=1S/C22H29N3O2S/c1-18-3-2-4-21(17-18)27-14-10-23-22(26)24-20-7-5-19(6-8-20)9-11-25-12-15-28-16-13-25/h2-8,17H,9-16H2,1H3,(H2,23,24,26)
InChIKeyAUWCVLROQPUJAI-UHFFFAOYSA-N
MW399.56 g/mol
LogP3.79
Rot. Bonds8

About 1-[2-(3-methylphenoxy)ethyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea

1-[2-(3-methylphenoxy)ethyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea (PubChem CID 60604711) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is 1-[2-(3-methylphenoxy)ethyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(3-methylphenoxy)ethyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea
PubChem CID60604711
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name1-[2-(3-methylphenoxy)ethyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea
SMILESCc1cccc(OCCNC(=O)Nc2ccc(CCN3CCSCC3)cc2)c1
InChIInChI=1S/C22H29N3O2S/c1-18-3-2-4-21(17-18)27-14-10-23-22(26)24-20-7-5-19(6-8-20)9-11-25-12-15-28-16-13-25/h2-8,17H,9-16H2,1H3,(H2,23,24,26)
InChIKeyAUWCVLROQPUJAI-UHFFFAOYSA-N
XLogP3.79
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-methylphenoxy)ethyl]-3-[4-(3-oxopiperazin-1-yl)phenyl]urea
CID 47039732
1-(cyclohexylmethyl)-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea
CID 60606675
1-[2-(3-methylphenoxy)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 38155146
1-[(2R)-1-methoxypropan-2-yl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea
CID 95304132
1-[2-(3,5-dimethylphenoxy)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 112974032
1-[2-(3-tert-butylphenoxy)ethyl]-3-(4-ethylphenyl)urea
CID 112972756
1-[2-(3-bromophenoxy)ethyl]-3-(3,5-dimethylphenyl)urea
CID 112971202
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-piperidin-1-ylphenyl)urea
CID 112974029
N-(4-fluorophenyl)-2-[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]acetamide
CID 8719245
1-[2-(4-ethoxyphenoxy)ethyl]-3-(3-methylphenyl)urea
CID 27871438
1-cycloheptyl-3-[2-(3-methylphenoxy)ethyl]urea
CID 38159345
ethyl 4-[2-(3-ethylphenoxy)ethylcarbamoylamino]benzoate
CID 112971975

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylphenoxy)ethyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea?
The IUPAC name of 1-[2-(3-methylphenoxy)ethyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea (CID 60604711) is 1-[2-(3-methylphenoxy)ethyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(3-methylphenoxy)ethyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea?
The canonical SMILES for 1-[2-(3-methylphenoxy)ethyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea is Cc1cccc(OCCNC(=O)Nc2ccc(CCN3CCSCC3)cc2)c1.
What is the InChIKey of 1-[2-(3-methylphenoxy)ethyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea?
The InChIKey is AUWCVLROQPUJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-18-3-2-4-21(17-18)27-14-10-23-22(26)24-20-7-5-19(6-8-20)9-11-25-12-15-28-16-13-25/h2-8,17H,9-16H2,1H3,(H2,23,24,26).
What are the key properties of 1-[2-(3-methylphenoxy)ethyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea?
1-[2-(3-methylphenoxy)ethyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea has a molecular weight of 399.56 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylphenoxy)ethyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea is sourced from PubChem (CID 60604711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).