3-(2-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea

C23H24ClN3O2S — CID 4303151

IUPAC3-(2-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea
SMILESCOc1ccc(CCN(Cc2ccccn2)C(=S)Nc2ccccc2Cl)cc1OC
InChIInChI=1S/C23H24ClN3O2S/c1-28-21-11-10-17(15-22(21)29-2)12-14-27(16-18-7-5-6-13-25-18)23(30)26-20-9-4-3-8-19(20)24/h3-11,13,15H,12,14,16H2,1-2H3,(H,26,30)
InChIKeyKEYMCJPFFOORNS-UHFFFAOYSA-N
MW441.98 g/mol
LogP5.19
Rot. Bonds8

About 3-(2-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea

3-(2-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea (PubChem CID 4303151) has the molecular formula C23H24ClN3O2S and a molecular weight of 441.98 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea
PubChem CID4303151
Molecular FormulaC23H24ClN3O2S
Molecular Weight441.98 g/mol
Exact Mass441.13
IUPAC Name3-(2-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea
SMILESCOc1ccc(CCN(Cc2ccccn2)C(=S)Nc2ccccc2Cl)cc1OC
InChIInChI=1S/C23H24ClN3O2S/c1-28-21-11-10-17(15-22(21)29-2)12-14-27(16-18-7-5-6-13-25-18)23(30)26-20-9-4-3-8-19(20)24/h3-11,13,15H,12,14,16H2,1-2H3,(H,26,30)
InChIKeyKEYMCJPFFOORNS-UHFFFAOYSA-N
XLogP5.19
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.98
LogP ≤ 55.19
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

N-(4-((6-chloropyridin-3-yl)methoxy)-3-methoxybenzyl)-2-(3,4-dimethoxyphenyl)ethanamine
CID 4719406
SBE13 hydrochloride
CID 11948807
2-(3,4-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)ethanamine
CID 1618543
N-{4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxybenzyl}-N-[2-(diethylamino)ethyl]amine
CID 1818019
{4-[(4-Chlorobenzyl)oxy]-3-methoxybenzyl}(2-pyridinylmethyl)amine hydrochloride
CID 2968829
{4-[(2,6-Dichlorobenzyl)oxy]-3-methoxybenzyl}(2-pyridinylmethyl)amine hydrochloride
CID 2980469
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(3-methylphenyl)-N-(pyridin-2-ylmethyl)thiourea
CID 4080888
N-(2-chlorobenzyl)-N'-(2-methoxyphenyl)-N-(pyridin-2-ylmethyl)thiourea
CID 4086559
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(2-methylphenyl)-N-(pyridin-2-ylmethyl)thiourea
CID 4153844
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(3-methoxyphenyl)-N-(pyridin-2-ylmethyl)thiourea
CID 4164400
N-(2-chlorobenzyl)-N'-(3-methoxyphenyl)-N-(pyridin-2-ylmethyl)thiourea
CID 4164401
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)thiourea
CID 4276108

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea?
The IUPAC name of 3-(2-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea (CID 4303151) is 3-(2-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(2-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea?
The canonical SMILES for 3-(2-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea is COc1ccc(CCN(Cc2ccccn2)C(=S)Nc2ccccc2Cl)cc1OC.
What is the InChIKey of 3-(2-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea?
The InChIKey is KEYMCJPFFOORNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O2S/c1-28-21-11-10-17(15-22(21)29-2)12-14-27(16-18-7-5-6-13-25-18)23(30)26-20-9-4-3-8-19(20)24/h3-11,13,15H,12,14,16H2,1-2H3,(H,26,30).
What are the key properties of 3-(2-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea?
3-(2-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea has a molecular weight of 441.98 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea is sourced from PubChem (CID 4303151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).