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

C21H25Cl2N3O2S — CID 17370454

IUPAC3-(2,5-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
SMILESCOc1ccc(CN(CCN2CCOCC2)C(=S)Nc2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C21H25Cl2N3O2S/c1-27-18-5-2-16(3-6-18)15-26(9-8-25-10-12-28-13-11-25)21(29)24-20-14-17(22)4-7-19(20)23/h2-7,14H,8-13,15H2,1H3,(H,24,29)
InChIKeyDUBQVOHFQNMAJP-UHFFFAOYSA-N
MW454.42 g/mol
LogP4.53
Rot. Bonds7

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

3-(2,5-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea (PubChem CID 17370454) has the molecular formula C21H25Cl2N3O2S and a molecular weight of 454.42 g/mol. Its IUPAC name is 3-(2,5-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name3-(2,5-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
PubChem CID17370454
Molecular FormulaC21H25Cl2N3O2S
Molecular Weight454.42 g/mol
Exact Mass453.10
IUPAC Name3-(2,5-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
SMILESCOc1ccc(CN(CCN2CCOCC2)C(=S)Nc2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C21H25Cl2N3O2S/c1-27-18-5-2-16(3-6-18)15-26(9-8-25-10-12-28-13-11-25)21(29)24-20-14-17(22)4-7-19(20)23/h2-7,14H,8-13,15H2,1H3,(H,24,29)
InChIKeyDUBQVOHFQNMAJP-UHFFFAOYSA-N
XLogP4.53
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.42
LogP ≤ 54.53
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

3-(4-chloro-3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 4192719
3-(5-chloro-2-methoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 23097864
3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 3646312
3-(2-chloro-4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-(pyridin-4-ylmethyl)thiourea
CID 5169082
3-(3-chloro-2-methylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 3259345
1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylthiourea
CID 4112704
1-[(4-methoxyphenyl)methyl]-3-(2-methyl-6-propan-2-ylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 5067583
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
1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(2,4,6-trimethylphenyl)thiourea
CID 4243872
1-[(4-tert-butylphenyl)methyl]-3-(4-chloro-2-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4110122
3-(2-chloro-6-methylphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 3545236

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 3-(2,5-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea (CID 17370454) is 3-(2,5-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 3-(2,5-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 3-(2,5-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea is COc1ccc(CN(CCN2CCOCC2)C(=S)Nc2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of 3-(2,5-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is DUBQVOHFQNMAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N3O2S/c1-27-18-5-2-16(3-6-18)15-26(9-8-25-10-12-28-13-11-25)21(29)24-20-14-17(22)4-7-19(20)23/h2-7,14H,8-13,15H2,1H3,(H,24,29).
What are the key properties of 3-(2,5-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea?
3-(2,5-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 454.42 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 17370454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).