3-(4-chloro-2-methoxyphenyl)-1-[(2-ethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea

C24H32ClN3O3S — CID 17387905

IUPAC3-(4-chloro-2-methoxyphenyl)-1-[(2-ethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCCOc1ccccc1CN(CCCN1CCOCC1)C(=S)Nc1ccc(Cl)cc1OC
InChIInChI=1S/C24H32ClN3O3S/c1-3-31-22-8-5-4-7-19(22)18-28(12-6-11-27-13-15-30-16-14-27)24(32)26-21-10-9-20(25)17-23(21)29-2/h4-5,7-10,17H,3,6,11-16,18H2,1-2H3,(H,26,32)
InChIKeyDGTMWVKLEBSXIH-UHFFFAOYSA-N
MW478.06 g/mol
LogP4.67
Rot. Bonds10

About 3-(4-chloro-2-methoxyphenyl)-1-[(2-ethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea

3-(4-chloro-2-methoxyphenyl)-1-[(2-ethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 17387905) has the molecular formula C24H32ClN3O3S and a molecular weight of 478.06 g/mol. Its IUPAC name is 3-(4-chloro-2-methoxyphenyl)-1-[(2-ethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name3-(4-chloro-2-methoxyphenyl)-1-[(2-ethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
PubChem CID17387905
Molecular FormulaC24H32ClN3O3S
Molecular Weight478.06 g/mol
Exact Mass477.19
IUPAC Name3-(4-chloro-2-methoxyphenyl)-1-[(2-ethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCCOc1ccccc1CN(CCCN1CCOCC1)C(=S)Nc1ccc(Cl)cc1OC
InChIInChI=1S/C24H32ClN3O3S/c1-3-31-22-8-5-4-7-19(22)18-28(12-6-11-27-13-15-30-16-14-27)24(32)26-21-10-9-20(25)17-23(21)29-2/h4-5,7-10,17H,3,6,11-16,18H2,1-2H3,(H,26,32)
InChIKeyDGTMWVKLEBSXIH-UHFFFAOYSA-N
XLogP4.67
TPSA46.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.06
LogP ≤ 54.67
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-(4-chloro-3-methylphenyl)-1-[(2-ethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4087831
3-(4-chloro-2-methylphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 5143688
3-(2-chloro-4-methylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 5112436
3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4109278
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 1149811
3-(2-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea
CID 6621129
3-(5-chloro-2-methoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 23097864
1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 1137842
3-(4-chloro-3-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 4099431
1-[(4-tert-butylphenyl)methyl]-3-(4-chloro-2-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4110122
1-benzyl-3-(2,4-dichlorophenyl)-1-[(2-ethoxyphenyl)methyl]thiourea
CID 44665600
1-[(2,4-dimethoxyphenyl)methyl]-3-(3,4-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4185597

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methoxyphenyl)-1-[(2-ethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 3-(4-chloro-2-methoxyphenyl)-1-[(2-ethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea (CID 17387905) is 3-(4-chloro-2-methoxyphenyl)-1-[(2-ethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 3-(4-chloro-2-methoxyphenyl)-1-[(2-ethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 3-(4-chloro-2-methoxyphenyl)-1-[(2-ethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea is CCOc1ccccc1CN(CCCN1CCOCC1)C(=S)Nc1ccc(Cl)cc1OC.
What is the InChIKey of 3-(4-chloro-2-methoxyphenyl)-1-[(2-ethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is DGTMWVKLEBSXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3O3S/c1-3-31-22-8-5-4-7-19(22)18-28(12-6-11-27-13-15-30-16-14-27)24(32)26-21-10-9-20(25)17-23(21)29-2/h4-5,7-10,17H,3,6,11-16,18H2,1-2H3,(H,26,32).
What are the key properties of 3-(4-chloro-2-methoxyphenyl)-1-[(2-ethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
3-(4-chloro-2-methoxyphenyl)-1-[(2-ethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 478.06 g/mol, XLogP of 4.67, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methoxyphenyl)-1-[(2-ethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 17387905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).