1-[(4-methoxyphenyl)methyl]-3-(2-methyl-6-propan-2-ylphenyl)-1-(2-morpholin-4-ylethyl)thiourea

C25H35N3O2S — CID 5067583

IUPAC1-[(4-methoxyphenyl)methyl]-3-(2-methyl-6-propan-2-ylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
SMILESCOc1ccc(CN(CCN2CCOCC2)C(=S)Nc2c(C)cccc2C(C)C)cc1
InChIInChI=1S/C25H35N3O2S/c1-19(2)23-7-5-6-20(3)24(23)26-25(31)28(13-12-27-14-16-30-17-15-27)18-21-8-10-22(29-4)11-9-21/h5-11,19H,12-18H2,1-4H3,(H,26,31)
InChIKeyHNVXQBCLZNUBTH-UHFFFAOYSA-N
MW441.64 g/mol
LogP4.66
Rot. Bonds8

About 1-[(4-methoxyphenyl)methyl]-3-(2-methyl-6-propan-2-ylphenyl)-1-(2-morpholin-4-ylethyl)thiourea

1-[(4-methoxyphenyl)methyl]-3-(2-methyl-6-propan-2-ylphenyl)-1-(2-morpholin-4-ylethyl)thiourea (PubChem CID 5067583) has the molecular formula C25H35N3O2S and a molecular weight of 441.64 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-(2-methyl-6-propan-2-ylphenyl)-1-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-(2-methyl-6-propan-2-ylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
PubChem CID5067583
Molecular FormulaC25H35N3O2S
Molecular Weight441.64 g/mol
Exact Mass441.24
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-(2-methyl-6-propan-2-ylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
SMILESCOc1ccc(CN(CCN2CCOCC2)C(=S)Nc2c(C)cccc2C(C)C)cc1
InChIInChI=1S/C25H35N3O2S/c1-19(2)23-7-5-6-20(3)24(23)26-25(31)28(13-12-27-14-16-30-17-15-27)18-21-8-10-22(29-4)11-9-21/h5-11,19H,12-18H2,1-4H3,(H,26,31)
InChIKeyHNVXQBCLZNUBTH-UHFFFAOYSA-N
XLogP4.66
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.64
LogP ≤ 54.66
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-[(4-methylphenyl)methyl]-3-(2-methyl-6-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4614137
1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylthiourea
CID 4112704
3-(2,6-dimethylphenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea
CID 17369584
1-(cyclohex-3-en-1-ylmethyl)-3-(2-methyl-6-propan-2-ylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 5067136
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-(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-[2-chloro-4-(trifluoromethyl)phenyl]-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 3646312
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-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-(pyridin-4-ylmethyl)thiourea
CID 5169082
1-[(4-methoxyphenyl)methyl]-1-methyl-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 86987050

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-(2-methyl-6-propan-2-ylphenyl)-1-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-(2-methyl-6-propan-2-ylphenyl)-1-(2-morpholin-4-ylethyl)thiourea (CID 5067583) is 1-[(4-methoxyphenyl)methyl]-3-(2-methyl-6-propan-2-ylphenyl)-1-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-(2-methyl-6-propan-2-ylphenyl)-1-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-(2-methyl-6-propan-2-ylphenyl)-1-(2-morpholin-4-ylethyl)thiourea is COc1ccc(CN(CCN2CCOCC2)C(=S)Nc2c(C)cccc2C(C)C)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-(2-methyl-6-propan-2-ylphenyl)-1-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is HNVXQBCLZNUBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O2S/c1-19(2)23-7-5-6-20(3)24(23)26-25(31)28(13-12-27-14-16-30-17-15-27)18-21-8-10-22(29-4)11-9-21/h5-11,19H,12-18H2,1-4H3,(H,26,31).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-(2-methyl-6-propan-2-ylphenyl)-1-(2-morpholin-4-ylethyl)thiourea?
1-[(4-methoxyphenyl)methyl]-3-(2-methyl-6-propan-2-ylphenyl)-1-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 441.64 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-(2-methyl-6-propan-2-ylphenyl)-1-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 5067583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).