1-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(3-methylsulfanylphenyl)urea

C22H29N3OS — CID 23609187

IUPAC1-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)NCC2CCN(Cc3cccc(C)c3)CC2)c1
InChIInChI=1S/C22H29N3OS/c1-17-5-3-6-19(13-17)16-25-11-9-18(10-12-25)15-23-22(26)24-20-7-4-8-21(14-20)27-2/h3-8,13-14,18H,9-12,15-16H2,1-2H3,(H2,23,24,26)
InChIKeyHTHQXOAIGZABIY-UHFFFAOYSA-N
MW383.56 g/mol
LogP4.75
Rot. Bonds6

About 1-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(3-methylsulfanylphenyl)urea

1-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(3-methylsulfanylphenyl)urea (PubChem CID 23609187) has the molecular formula C22H29N3OS and a molecular weight of 383.56 g/mol. Its IUPAC name is 1-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(3-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(3-methylsulfanylphenyl)urea
PubChem CID23609187
Molecular FormulaC22H29N3OS
Molecular Weight383.56 g/mol
Exact Mass383.20
IUPAC Name1-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)NCC2CCN(Cc3cccc(C)c3)CC2)c1
InChIInChI=1S/C22H29N3OS/c1-17-5-3-6-19(13-17)16-25-11-9-18(10-12-25)15-23-22(26)24-20-7-4-8-21(14-20)27-2/h3-8,13-14,18H,9-12,15-16H2,1-2H3,(H2,23,24,26)
InChIKeyHTHQXOAIGZABIY-UHFFFAOYSA-N
XLogP4.75
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.56
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(3-methylsulfanylphenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1-benzylpiperidin-4-yl)methyl]-N'-(3-methylsulfanylphenyl)oxamide
CID 16886848
1-(2-ethylphenyl)-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]urea
CID 23609193
1-(2-methyl-1-oxoisoquinolin-4-yl)-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]urea
CID 20910212
1-[(3-methylphenyl)methyl]-N-(3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-4-carboxamide
CID 53051194
1-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(4-ethylphenyl)urea
CID 22430384
1-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 23609211
1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(3,5-dimethylphenyl)urea
CID 22430442
N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119927879
N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine
CID 62593278
1-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]-3-(3-methylsulfanylphenyl)urea
CID 50822763
1-(3-methylphenyl)-3-[[(3R)-1-methylpiperidin-3-yl]methyl]urea
CID 41256618
1-[(1-cyclopentylpyrrolidin-3-yl)methyl]-3-(3-methylphenyl)urea
CID 23609402

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(3-methylsulfanylphenyl)urea?
The IUPAC name of 1-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(3-methylsulfanylphenyl)urea (CID 23609187) is 1-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(3-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(3-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(3-methylsulfanylphenyl)urea is CSc1cccc(NC(=O)NCC2CCN(Cc3cccc(C)c3)CC2)c1.
What is the InChIKey of 1-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(3-methylsulfanylphenyl)urea?
The InChIKey is HTHQXOAIGZABIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3OS/c1-17-5-3-6-19(13-17)16-25-11-9-18(10-12-25)15-23-22(26)24-20-7-4-8-21(14-20)27-2/h3-8,13-14,18H,9-12,15-16H2,1-2H3,(H2,23,24,26).
What are the key properties of 1-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(3-methylsulfanylphenyl)urea?
1-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(3-methylsulfanylphenyl)urea has a molecular weight of 383.56 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(3-methylsulfanylphenyl)urea is sourced from PubChem (CID 23609187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).