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

C25H35N3O3S — CID 4185597

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-3-(3,4-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCOc1ccc(CN(CCCN2CCOCC2)C(=S)Nc2ccc(C)c(C)c2)c(OC)c1
InChIInChI=1S/C25H35N3O3S/c1-19-6-8-22(16-20(19)2)26-25(32)28(11-5-10-27-12-14-31-15-13-27)18-21-7-9-23(29-3)17-24(21)30-4/h6-9,16-17H,5,10-15,18H2,1-4H3,(H,26,32)
InChIKeyDAXJXMDCZVBXHM-UHFFFAOYSA-N
MW457.64 g/mol
LogP4.24
Rot. Bonds9

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

1-[(2,4-dimethoxyphenyl)methyl]-3-(3,4-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 4185597) has the molecular formula C25H35N3O3S and a molecular weight of 457.64 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-3-(3,4-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-3-(3,4-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
PubChem CID4185597
Molecular FormulaC25H35N3O3S
Molecular Weight457.64 g/mol
Exact Mass457.24
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-3-(3,4-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCOc1ccc(CN(CCCN2CCOCC2)C(=S)Nc2ccc(C)c(C)c2)c(OC)c1
InChIInChI=1S/C25H35N3O3S/c1-19-6-8-22(16-20(19)2)26-25(32)28(11-5-10-27-12-14-31-15-13-27)18-21-7-9-23(29-3)17-24(21)30-4/h6-9,16-17H,5,10-15,18H2,1-4H3,(H,26,32)
InChIKeyDAXJXMDCZVBXHM-UHFFFAOYSA-N
XLogP4.24
TPSA46.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.64
LogP ≤ 54.24
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-2-methylphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 5143688
3-(3-chloro-4-methylphenyl)-1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4137462
3-(4-chloro-3-methylphenyl)-1-[(2-ethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4087831
3-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4164298
3-(4-chloro-3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 4192719
3-(4-chloro-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4144896
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 1149798
3-(2-chloro-5-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4116815
3-(2,5-dimethylphenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 1166274
3-(4-ethoxyphenyl)-1-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4691840
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 3171788
1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 1137842

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-(3,4-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-(3,4-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea (CID 4185597) is 1-[(2,4-dimethoxyphenyl)methyl]-3-(3,4-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-3-(3,4-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-3-(3,4-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea is COc1ccc(CN(CCCN2CCOCC2)C(=S)Nc2ccc(C)c(C)c2)c(OC)c1.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-3-(3,4-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is DAXJXMDCZVBXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3S/c1-19-6-8-22(16-20(19)2)26-25(32)28(11-5-10-27-12-14-31-15-13-27)18-21-7-9-23(29-3)17-24(21)30-4/h6-9,16-17H,5,10-15,18H2,1-4H3,(H,26,32).
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-3-(3,4-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea?
1-[(2,4-dimethoxyphenyl)methyl]-3-(3,4-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 457.64 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-3-(3,4-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 4185597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).