1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)-1-(1-methylpiperidin-4-yl)thiourea

C24H33N3O3S — CID 4991293

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)-1-(1-methylpiperidin-4-yl)thiourea
SMILESCOc1cccc(NC(=S)N(CCc2ccc(OC)c(OC)c2)C2CCN(C)CC2)c1
InChIInChI=1S/C24H33N3O3S/c1-26-13-11-20(12-14-26)27(24(31)25-19-6-5-7-21(17-19)28-2)15-10-18-8-9-22(29-3)23(16-18)30-4/h5-9,16-17,20H,10-15H2,1-4H3,(H,25,31)
InChIKeyKUPRNEPIYYCUDZ-UHFFFAOYSA-N
MW443.61 g/mol
LogP4.05
Rot. Bonds8

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)-1-(1-methylpiperidin-4-yl)thiourea

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)-1-(1-methylpiperidin-4-yl)thiourea (PubChem CID 4991293) has the molecular formula C24H33N3O3S and a molecular weight of 443.61 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)-1-(1-methylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)-1-(1-methylpiperidin-4-yl)thiourea
PubChem CID4991293
Molecular FormulaC24H33N3O3S
Molecular Weight443.61 g/mol
Exact Mass443.22
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)-1-(1-methylpiperidin-4-yl)thiourea
SMILESCOc1cccc(NC(=S)N(CCc2ccc(OC)c(OC)c2)C2CCN(C)CC2)c1
InChIInChI=1S/C24H33N3O3S/c1-26-13-11-20(12-14-26)27(24(31)25-19-6-5-7-21(17-19)28-2)15-10-18-8-9-22(29-3)23(16-18)30-4/h5-9,16-17,20H,10-15H2,1-4H3,(H,25,31)
InChIKeyKUPRNEPIYYCUDZ-UHFFFAOYSA-N
XLogP4.05
TPSA46.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 54.05
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-(3-chloro-2-methylphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1-methylpiperidin-4-yl)thiourea
CID 4674618
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea
CID 4164400
1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenylthiourea
CID 3308688
3-(3,5-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea
CID 4105353
1-[(3,4-dimethoxyphenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
CID 5161475
1-cyclopentyl-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3390068
2-(3,4-dimethoxyphenyl)-N-methyl-N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]ethanamine
CID 124753174
1-(3-methoxyphenyl)-2-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111086732
1,1-bis[3-(dimethylamino)propyl]-3-(3-methoxyphenyl)thiourea
CID 8615750
3-(3-methoxyphenyl)-1-methyl-1-(1-methylpiperidin-1-ium-4-yl)thiourea
CID 5184409
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4080886
3-(4-chloro-3-methoxyphenyl)-1-(furan-2-ylmethyl)-1-(1-methylpiperidin-4-yl)thiourea
CID 5111805

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)-1-(1-methylpiperidin-4-yl)thiourea?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)-1-(1-methylpiperidin-4-yl)thiourea (CID 4991293) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)-1-(1-methylpiperidin-4-yl)thiourea.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)-1-(1-methylpiperidin-4-yl)thiourea?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)-1-(1-methylpiperidin-4-yl)thiourea is COc1cccc(NC(=S)N(CCc2ccc(OC)c(OC)c2)C2CCN(C)CC2)c1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)-1-(1-methylpiperidin-4-yl)thiourea?
The InChIKey is KUPRNEPIYYCUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3S/c1-26-13-11-20(12-14-26)27(24(31)25-19-6-5-7-21(17-19)28-2)15-10-18-8-9-22(29-3)23(16-18)30-4/h5-9,16-17,20H,10-15H2,1-4H3,(H,25,31).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)-1-(1-methylpiperidin-4-yl)thiourea?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)-1-(1-methylpiperidin-4-yl)thiourea has a molecular weight of 443.61 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)-1-(1-methylpiperidin-4-yl)thiourea is sourced from PubChem (CID 4991293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).