3-(3,5-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea

C23H31N3OS — CID 4105353

IUPAC3-(3,5-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea
SMILESCOc1ccc(CN(C(=S)Nc2cc(C)cc(C)c2)C2CCN(C)CC2)cc1
InChIInChI=1S/C23H31N3OS/c1-17-13-18(2)15-20(14-17)24-23(28)26(21-9-11-25(3)12-10-21)16-19-5-7-22(27-4)8-6-19/h5-8,13-15,21H,9-12,16H2,1-4H3,(H,24,28)
InChIKeyPCGQQMYEYSCSSJ-UHFFFAOYSA-N
MW397.59 g/mol
LogP4.61
Rot. Bonds5

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

3-(3,5-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea (PubChem CID 4105353) has the molecular formula C23H31N3OS and a molecular weight of 397.59 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea
PubChem CID4105353
Molecular FormulaC23H31N3OS
Molecular Weight397.59 g/mol
Exact Mass397.22
IUPAC Name3-(3,5-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea
SMILESCOc1ccc(CN(C(=S)Nc2cc(C)cc(C)c2)C2CCN(C)CC2)cc1
InChIInChI=1S/C23H31N3OS/c1-17-13-18(2)15-20(14-17)24-23(28)26(21-9-11-25(3)12-10-21)16-19-5-7-22(27-4)8-6-19/h5-8,13-15,21H,9-12,16H2,1-4H3,(H,24,28)
InChIKeyPCGQQMYEYSCSSJ-UHFFFAOYSA-N
XLogP4.61
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.59
LogP ≤ 54.61
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-cyclopropyl-1-[(4-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea
CID 4085940
1-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)thiourea
CID 18883856
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)-1-(1-methylpiperidin-4-yl)thiourea
CID 4991293
3-(3,5-dimethylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 3392125
1-cyclopentyl-3-(3,5-dimethylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4605264
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)-1-(1-methylpiperidin-4-yl)thiourea
CID 4614049
3-(2,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea
CID 3454817
3,5-diacetamido-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]benzamide
CID 39966520
1-benzyl-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(4-methoxyphenyl)thiourea
CID 8684393
3-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1-propylthiourea
CID 9217139
1-(3,5-dimethylphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea
CID 8681802
1-[(3S)-1,1-dioxothiolan-3-yl]-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea
CID 9231459

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea?
The IUPAC name of 3-(3,5-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea (CID 4105353) is 3-(3,5-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea?
The canonical SMILES for 3-(3,5-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea is COc1ccc(CN(C(=S)Nc2cc(C)cc(C)c2)C2CCN(C)CC2)cc1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea?
The InChIKey is PCGQQMYEYSCSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3OS/c1-17-13-18(2)15-20(14-17)24-23(28)26(21-9-11-25(3)12-10-21)16-19-5-7-22(27-4)8-6-19/h5-8,13-15,21H,9-12,16H2,1-4H3,(H,24,28).
What are the key properties of 3-(3,5-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea?
3-(3,5-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea has a molecular weight of 397.59 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea is sourced from PubChem (CID 4105353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).