3-(2,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea

C23H31N3OS — CID 3454817

IUPAC3-(2,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea
SMILESCOc1ccccc1CN(C(=S)Nc1ccc(C)cc1C)C1CCN(C)CC1
InChIInChI=1S/C23H31N3OS/c1-17-9-10-21(18(2)15-17)24-23(28)26(20-11-13-25(3)14-12-20)16-19-7-5-6-8-22(19)27-4/h5-10,15,20H,11-14,16H2,1-4H3,(H,24,28)
InChIKeyGVECQTXDHMIAMS-UHFFFAOYSA-N
MW397.59 g/mol
LogP4.61
Rot. Bonds5

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

3-(2,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea (PubChem CID 3454817) has the molecular formula C23H31N3OS and a molecular weight of 397.59 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea
PubChem CID3454817
Molecular FormulaC23H31N3OS
Molecular Weight397.59 g/mol
Exact Mass397.22
IUPAC Name3-(2,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea
SMILESCOc1ccccc1CN(C(=S)Nc1ccc(C)cc1C)C1CCN(C)CC1
InChIInChI=1S/C23H31N3OS/c1-17-9-10-21(18(2)15-17)24-23(28)26(20-11-13-25(3)14-12-20)16-19-7-5-6-8-22(19)27-4/h5-10,15,20H,11-14,16H2,1-4H3,(H,24,28)
InChIKeyGVECQTXDHMIAMS-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-(2,5-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17371039
3-(5-chloro-2-methoxyphenyl)-1-[(2-chlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea
CID 3469414
1-(2,4-dimethylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea
CID 899237
3-(2-chloro-4-methylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 5112436
1-cyclopentyl-3-(2,4-dimethylphenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1141930
N-[(2-methoxyphenyl)methyl]-6-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-b]quinoline-2-carboxamide
CID 20966475
1-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-(2-methylphenyl)thiourea
CID 8017324
3-(3,5-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea
CID 4105353
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine
CID 111281061
1-N-(2,4-dimethylphenyl)-4-N-(2-methoxyphenyl)cyclohexane-1,4-dicarboxamide
CID 109150632
N-[(2-methoxyphenyl)methyl]-1-methyl-N-[[2-(4-methylphenyl)pyrimidin-5-yl]methyl]piperidin-4-amine
CID 46979352
3-(3-chloro-2-methylphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1-methylpiperidin-4-yl)thiourea
CID 4674618

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea?
The IUPAC name of 3-(2,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea (CID 3454817) is 3-(2,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea?
The canonical SMILES for 3-(2,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea is COc1ccccc1CN(C(=S)Nc1ccc(C)cc1C)C1CCN(C)CC1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea?
The InChIKey is GVECQTXDHMIAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3OS/c1-17-9-10-21(18(2)15-17)24-23(28)26(20-11-13-25(3)14-12-20)16-19-7-5-6-8-22(19)27-4/h5-10,15,20H,11-14,16H2,1-4H3,(H,24,28).
What are the key properties of 3-(2,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea?
3-(2,4-dimethylphenyl)-1-[(2-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-(2,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea is sourced from PubChem (CID 3454817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).