3-(5-chloro-2-methoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea

C23H30ClN3O4S — CID 23097864

IUPAC3-(5-chloro-2-methoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)N(CCN1CCOCC1)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C23H30ClN3O4S/c1-28-20-7-5-18(24)15-19(20)25-23(32)27(9-8-26-10-12-31-13-11-26)16-17-4-6-21(29-2)22(14-17)30-3/h4-7,14-15H,8-13,16H2,1-3H3,(H,25,32)
InChIKeyDKPQZLRDTSSCMI-UHFFFAOYSA-N
MW480.03 g/mol
LogP3.90
Rot. Bonds9

About 3-(5-chloro-2-methoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea

3-(5-chloro-2-methoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea (PubChem CID 23097864) has the molecular formula C23H30ClN3O4S and a molecular weight of 480.03 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
PubChem CID23097864
Molecular FormulaC23H30ClN3O4S
Molecular Weight480.03 g/mol
Exact Mass479.16
IUPAC Name3-(5-chloro-2-methoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)N(CCN1CCOCC1)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C23H30ClN3O4S/c1-28-20-7-5-18(24)15-19(20)25-23(32)27(9-8-26-10-12-31-13-11-26)16-17-4-6-21(29-2)22(14-17)30-3/h4-7,14-15H,8-13,16H2,1-3H3,(H,25,32)
InChIKeyDKPQZLRDTSSCMI-UHFFFAOYSA-N
XLogP3.90
TPSA55.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.03
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 17370454
3-(2-chloro-6-methylphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 3545236
3-cyclooctyl-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 17065621
1-[(3,4-dimethoxyphenyl)methyl]-3-hexyl-1-(2-morpholin-4-ylethyl)thiourea
CID 5066646
3-(4-chloro-3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 4192719
1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17065944
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-(2-chloro-4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-(pyridin-4-ylmethyl)thiourea
CID 5169082
3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 3646312
3-(4-chloro-2-methylphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 5143688
3-(5-chloro-2-methoxyphenyl)-1-[(1S)-1-(7-methoxy-1-benzofuran-2-yl)ethyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 92696788

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea (CID 23097864) is 3-(5-chloro-2-methoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea is COc1ccc(Cl)cc1NC(=S)N(CCN1CCOCC1)Cc1ccc(OC)c(OC)c1.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is DKPQZLRDTSSCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O4S/c1-28-20-7-5-18(24)15-19(20)25-23(32)27(9-8-26-10-12-31-13-11-26)16-17-4-6-21(29-2)22(14-17)30-3/h4-7,14-15H,8-13,16H2,1-3H3,(H,25,32).
What are the key properties of 3-(5-chloro-2-methoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea?
3-(5-chloro-2-methoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 480.03 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 23097864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).