3-(2,5-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea

C26H37N3OS — CID 17371039

IUPAC3-(2,5-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
SMILESCOc1ccccc1CN(C(=S)Nc1cc(C)ccc1C)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C26H37N3OS/c1-18-12-13-19(2)22(14-18)27-24(31)29(17-20-10-8-9-11-23(20)30-7)21-15-25(3,4)28-26(5,6)16-21/h8-14,21,28H,15-17H2,1-7H3,(H,27,31)
InChIKeyQPNBBOKRQHJWIG-UHFFFAOYSA-N
MW439.67 g/mol
LogP5.82
Rot. Bonds5

About 3-(2,5-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea

3-(2,5-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea (PubChem CID 17371039) has the molecular formula C26H37N3OS and a molecular weight of 439.67 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
PubChem CID17371039
Molecular FormulaC26H37N3OS
Molecular Weight439.67 g/mol
Exact Mass439.27
IUPAC Name3-(2,5-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
SMILESCOc1ccccc1CN(C(=S)Nc1cc(C)ccc1C)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C26H37N3OS/c1-18-12-13-19(2)22(14-18)27-24(31)29(17-20-10-8-9-11-23(20)30-7)21-15-25(3,4)28-26(5,6)16-21/h8-14,21,28H,15-17H2,1-7H3,(H,27,31)
InChIKeyQPNBBOKRQHJWIG-UHFFFAOYSA-N
XLogP5.82
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.67
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17371005
3-(2,5-dimethoxyphenyl)-1-[(2-ethoxyphenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 23098510
3-(2,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea
CID 3454817
1-[(2-ethoxyphenyl)methyl]-3-(3-methyl-2-propan-2-ylphenyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17382517
1-[(2,3-dimethoxyphenyl)methyl]-3-(2,5-dimethylphenyl)-1-methylthiourea
CID 8682696
2-[acetyl-[(2-methoxyphenyl)methyl]amino]-N-(2,5-dimethylphenyl)acetamide
CID 113162936
N'-(2,5-dimethylphenyl)-N-[2-(2-methoxyphenyl)ethyl]oxamide
CID 7541746
1-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-(2-methylphenyl)thiourea
CID 8017324
N-[(2,5-dimethylphenyl)carbamothioyl]-2-methoxybenzamide
CID 883609
1-cyclohexyl-1-(1H-indol-3-ylmethyl)-3-(2-methoxyphenyl)thiourea
CID 53206710
2-[acetyl-[2-(2-methoxyphenyl)ethyl]amino]-N-(2,5-dimethylphenyl)acetamide
CID 113164557
N-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-N-[(2-methoxyphenyl)methyl]-2,2,6,6-tetramethylpiperidin-4-amine
CID 16677340

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The IUPAC name of 3-(2,5-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea (CID 17371039) is 3-(2,5-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea.
What is the SMILES notation for 3-(2,5-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The canonical SMILES for 3-(2,5-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea is COc1ccccc1CN(C(=S)Nc1cc(C)ccc1C)C1CC(C)(C)NC(C)(C)C1.
What is the InChIKey of 3-(2,5-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The InChIKey is QPNBBOKRQHJWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3OS/c1-18-12-13-19(2)22(14-18)27-24(31)29(17-20-10-8-9-11-23(20)30-7)21-15-25(3,4)28-26(5,6)16-21/h8-14,21,28H,15-17H2,1-7H3,(H,27,31).
What are the key properties of 3-(2,5-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
3-(2,5-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea has a molecular weight of 439.67 g/mol, XLogP of 5.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea is sourced from PubChem (CID 17371039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).