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

C24H32ClN3O3S — CID 5143688

IUPAC3-(4-chloro-2-methylphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCOc1ccc(CN(CCCN2CCOCC2)C(=S)Nc2ccc(Cl)cc2C)c(OC)c1
InChIInChI=1S/C24H32ClN3O3S/c1-18-15-20(25)6-8-22(18)26-24(32)28(10-4-9-27-11-13-31-14-12-27)17-19-5-7-21(29-2)16-23(19)30-3/h5-8,15-16H,4,9-14,17H2,1-3H3,(H,26,32)
InChIKeySHOIOFMGSGHHKH-UHFFFAOYSA-N
MW478.06 g/mol
LogP4.59
Rot. Bonds9

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

3-(4-chloro-2-methylphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 5143688) has the molecular formula C24H32ClN3O3S and a molecular weight of 478.06 g/mol. Its IUPAC name is 3-(4-chloro-2-methylphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name3-(4-chloro-2-methylphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
PubChem CID5143688
Molecular FormulaC24H32ClN3O3S
Molecular Weight478.06 g/mol
Exact Mass477.19
IUPAC Name3-(4-chloro-2-methylphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCOc1ccc(CN(CCCN2CCOCC2)C(=S)Nc2ccc(Cl)cc2C)c(OC)c1
InChIInChI=1S/C24H32ClN3O3S/c1-18-15-20(25)6-8-22(18)26-24(32)28(10-4-9-27-11-13-31-14-12-27)17-19-5-7-21(29-2)16-23(19)30-3/h5-8,15-16H,4,9-14,17H2,1-3H3,(H,26,32)
InChIKeySHOIOFMGSGHHKH-UHFFFAOYSA-N
XLogP4.59
TPSA46.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.06
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methylphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 3-(4-chloro-2-methylphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea (CID 5143688) is 3-(4-chloro-2-methylphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 3-(4-chloro-2-methylphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 3-(4-chloro-2-methylphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea is COc1ccc(CN(CCCN2CCOCC2)C(=S)Nc2ccc(Cl)cc2C)c(OC)c1.
What is the InChIKey of 3-(4-chloro-2-methylphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is SHOIOFMGSGHHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3O3S/c1-18-15-20(25)6-8-22(18)26-24(32)28(10-4-9-27-11-13-31-14-12-27)17-19-5-7-21(29-2)16-23(19)30-3/h5-8,15-16H,4,9-14,17H2,1-3H3,(H,26,32).
What are the key properties of 3-(4-chloro-2-methylphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
3-(4-chloro-2-methylphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 478.06 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methylphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 5143688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).