3-(3-chloro-4-methylphenyl)-1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea

C23H30ClN3O2S — CID 4137462

IUPAC3-(3-chloro-4-methylphenyl)-1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCOc1cccc(CN(CCCN2CCOCC2)C(=S)Nc2ccc(C)c(Cl)c2)c1
InChIInChI=1S/C23H30ClN3O2S/c1-18-7-8-20(16-22(18)24)25-23(30)27(10-4-9-26-11-13-29-14-12-26)17-19-5-3-6-21(15-19)28-2/h3,5-8,15-16H,4,9-14,17H2,1-2H3,(H,25,30)
InChIKeyDLUKTKIPVHPQCX-UHFFFAOYSA-N
MW448.03 g/mol
LogP4.58
Rot. Bonds8

About 3-(3-chloro-4-methylphenyl)-1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea

3-(3-chloro-4-methylphenyl)-1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 4137462) has the molecular formula C23H30ClN3O2S and a molecular weight of 448.03 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
PubChem CID4137462
Molecular FormulaC23H30ClN3O2S
Molecular Weight448.03 g/mol
Exact Mass447.17
IUPAC Name3-(3-chloro-4-methylphenyl)-1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCOc1cccc(CN(CCCN2CCOCC2)C(=S)Nc2ccc(C)c(Cl)c2)c1
InChIInChI=1S/C23H30ClN3O2S/c1-18-7-8-20(16-22(18)24)25-23(30)27(10-4-9-26-11-13-29-14-12-26)17-19-5-3-6-21(15-19)28-2/h3,5-8,15-16H,4,9-14,17H2,1-2H3,(H,25,30)
InChIKeyDLUKTKIPVHPQCX-UHFFFAOYSA-N
XLogP4.58
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.03
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 3628977
3-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4164298
1-[(2,4-dimethoxyphenyl)methyl]-3-(3,4-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4185597
3-(4-chloro-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4144896
3-(4-chloro-3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 4192719
3-(3-chloro-2-methylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 3259345
3-(3-chloro-4-fluorophenyl)-1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 17370476
3-(4-chloro-3-methylphenyl)-1-[(2-ethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4087831
3-(2-chloro-5-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4116815
3-(4-chloro-2-methylphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 5143688
3-(3-chloro-4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea
CID 46373099
1-[(4-fluorophenyl)methyl]-3-(3-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4601271

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea (CID 4137462) is 3-(3-chloro-4-methylphenyl)-1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea is COc1cccc(CN(CCCN2CCOCC2)C(=S)Nc2ccc(C)c(Cl)c2)c1.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is DLUKTKIPVHPQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O2S/c1-18-7-8-20(16-22(18)24)25-23(30)27(10-4-9-26-11-13-29-14-12-26)17-19-5-3-6-21(15-19)28-2/h3,5-8,15-16H,4,9-14,17H2,1-2H3,(H,25,30).
What are the key properties of 3-(3-chloro-4-methylphenyl)-1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
3-(3-chloro-4-methylphenyl)-1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 448.03 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 4137462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).