3-(2-chloro-6-methylphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea

C23H30ClN3O3S — CID 3545236

IUPAC3-(2-chloro-6-methylphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
SMILESCOc1ccc(CN(CCN2CCOCC2)C(=S)Nc2c(C)cccc2Cl)cc1OC
InChIInChI=1S/C23H30ClN3O3S/c1-17-5-4-6-19(24)22(17)25-23(31)27(10-9-26-11-13-30-14-12-26)16-18-7-8-20(28-2)21(15-18)29-3/h4-8,15H,9-14,16H2,1-3H3,(H,25,31)
InChIKeyLLXSSMFZXTUQCA-UHFFFAOYSA-N
MW464.03 g/mol
LogP4.20
Rot. Bonds8

About 3-(2-chloro-6-methylphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea

3-(2-chloro-6-methylphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea (PubChem CID 3545236) has the molecular formula C23H30ClN3O3S and a molecular weight of 464.03 g/mol. Its IUPAC name is 3-(2-chloro-6-methylphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name3-(2-chloro-6-methylphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
PubChem CID3545236
Molecular FormulaC23H30ClN3O3S
Molecular Weight464.03 g/mol
Exact Mass463.17
IUPAC Name3-(2-chloro-6-methylphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
SMILESCOc1ccc(CN(CCN2CCOCC2)C(=S)Nc2c(C)cccc2Cl)cc1OC
InChIInChI=1S/C23H30ClN3O3S/c1-17-5-4-6-19(24)22(17)25-23(31)27(10-9-26-11-13-30-14-12-26)16-18-7-8-20(28-2)21(15-18)29-3/h4-8,15H,9-14,16H2,1-3H3,(H,25,31)
InChIKeyLLXSSMFZXTUQCA-UHFFFAOYSA-N
XLogP4.20
TPSA46.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.03
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-2-methoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 23097864
3-cyclooctyl-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 17065621
1-[(4-methoxyphenyl)methyl]-3-(2-methyl-6-propan-2-ylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 5067583
3-(4-chloro-3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 4192719
1-[(3,4-dimethoxyphenyl)methyl]-3-hexyl-1-(2-morpholin-4-ylethyl)thiourea
CID 5066646
1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17065944
3-(2,5-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 17370454
1-[(3,4-dimethoxyphenyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(2-morpholin-4-ylethyl)urea
CID 42696198
3-(2-chloro-4-methylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 5112436
3-(3-chloro-4-methylphenyl)-1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4137462
3-(2,6-dimethylphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea
CID 42708434
3-(3-chloro-2-methylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 3259345

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-methylphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 3-(2-chloro-6-methylphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea (CID 3545236) is 3-(2-chloro-6-methylphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 3-(2-chloro-6-methylphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 3-(2-chloro-6-methylphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea is COc1ccc(CN(CCN2CCOCC2)C(=S)Nc2c(C)cccc2Cl)cc1OC.
What is the InChIKey of 3-(2-chloro-6-methylphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is LLXSSMFZXTUQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O3S/c1-17-5-4-6-19(24)22(17)25-23(31)27(10-9-26-11-13-30-14-12-26)16-18-7-8-20(28-2)21(15-18)29-3/h4-8,15H,9-14,16H2,1-3H3,(H,25,31).
What are the key properties of 3-(2-chloro-6-methylphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea?
3-(2-chloro-6-methylphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 464.03 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-methylphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 3545236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).