3-(4-ethoxyphenyl)-1-[(3-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea

C23H25N3OS — CID 4592207

IUPAC3-(4-ethoxyphenyl)-1-[(3-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
SMILESCCOc1ccc(NC(=S)N(Cc2cccnc2)Cc2cccc(C)c2)cc1
InChIInChI=1S/C23H25N3OS/c1-3-27-22-11-9-21(10-12-22)25-23(28)26(17-20-8-5-13-24-15-20)16-19-7-4-6-18(2)14-19/h4-15H,3,16-17H2,1-2H3,(H,25,28)
InChIKeyLQACWXBVWXOTHR-UHFFFAOYSA-N
MW391.54 g/mol
LogP5.19
Rot. Bonds7

About 3-(4-ethoxyphenyl)-1-[(3-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea

3-(4-ethoxyphenyl)-1-[(3-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 4592207) has the molecular formula C23H25N3OS and a molecular weight of 391.54 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-1-[(3-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-1-[(3-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
PubChem CID4592207
Molecular FormulaC23H25N3OS
Molecular Weight391.54 g/mol
Exact Mass391.17
IUPAC Name3-(4-ethoxyphenyl)-1-[(3-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
SMILESCCOc1ccc(NC(=S)N(Cc2cccnc2)Cc2cccc(C)c2)cc1
InChIInChI=1S/C23H25N3OS/c1-3-27-22-11-9-21(10-12-22)25-23(28)26(17-20-8-5-13-24-15-20)16-19-7-4-6-18(2)14-19/h4-15H,3,16-17H2,1-2H3,(H,25,28)
InChIKeyLQACWXBVWXOTHR-UHFFFAOYSA-N
XLogP5.19
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.54
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3648382
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 1137283
3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 4070113
1-(cyclohex-3-en-1-ylmethyl)-3-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3258546
3-(2-chlorophenyl)-1-[(3-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 17379399
3-(4-ethoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3175616
3-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3533373
3-(4-methylphenyl)-1-(pyridin-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 17370577
3-(4-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 17388203
N-[N-(4-ethoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-methylbenzamide
CID 50818217
3-(4-methoxyphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 997287
3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 4160320

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-1-[(3-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 3-(4-ethoxyphenyl)-1-[(3-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea (CID 4592207) is 3-(4-ethoxyphenyl)-1-[(3-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 3-(4-ethoxyphenyl)-1-[(3-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 3-(4-ethoxyphenyl)-1-[(3-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea is CCOc1ccc(NC(=S)N(Cc2cccnc2)Cc2cccc(C)c2)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-1-[(3-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is LQACWXBVWXOTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3OS/c1-3-27-22-11-9-21(10-12-22)25-23(28)26(17-20-8-5-13-24-15-20)16-19-7-4-6-18(2)14-19/h4-15H,3,16-17H2,1-2H3,(H,25,28).
What are the key properties of 3-(4-ethoxyphenyl)-1-[(3-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
3-(4-ethoxyphenyl)-1-[(3-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 391.54 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-1-[(3-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 4592207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).