1-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-(3-methylsulfanylpropyl)thiourea

C17H27N3O2S3 — CID 8614358

IUPAC1-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-(3-methylsulfanylpropyl)thiourea
SMILESCSCCCNC(=S)Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C17H27N3O2S3/c1-14-7-8-15(19-17(23)18-9-6-12-24-2)13-16(14)25(21,22)20-10-4-3-5-11-20/h7-8,13H,3-6,9-12H2,1-2H3,(H2,18,19,23)
InChIKeyOPIDSSMPHGKJLF-UHFFFAOYSA-N
MW401.62 g/mol
LogP3.21
Rot. Bonds7

About 1-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-(3-methylsulfanylpropyl)thiourea

1-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-(3-methylsulfanylpropyl)thiourea (PubChem CID 8614358) has the molecular formula C17H27N3O2S3 and a molecular weight of 401.62 g/mol. Its IUPAC name is 1-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-(3-methylsulfanylpropyl)thiourea.

Molecular Properties

Compound Name1-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-(3-methylsulfanylpropyl)thiourea
PubChem CID8614358
Molecular FormulaC17H27N3O2S3
Molecular Weight401.62 g/mol
Exact Mass401.13
IUPAC Name1-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-(3-methylsulfanylpropyl)thiourea
SMILESCSCCCNC(=S)Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C17H27N3O2S3/c1-14-7-8-15(19-17(23)18-9-6-12-24-2)13-16(14)25(21,22)20-10-4-3-5-11-20/h7-8,13H,3-6,9-12H2,1-2H3,(H2,18,19,23)
InChIKeyOPIDSSMPHGKJLF-UHFFFAOYSA-N
XLogP3.21
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.62
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-(3-methylsulfanylpropyl)thiourea 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

1-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea
CID 3941719
1-(3,4-dimethylphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 8620147
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]propanamide
CID 26522243
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(methylamino)acetamide
CID 119675127
2-methyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)butanamide
CID 46569060
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(2-oxoazepan-1-yl)acetamide
CID 31321213
3,5-dimethyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 24635475
3-amino-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)propanamide;hydrochloride
CID 119263648
N-[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl]-2-methylbenzamide
CID 24687782
2-[benzyl(methyl)amino]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 8901179
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3,5-difluorobenzamide
CID 3602667
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]furan-2-carboxamide
CID 3592992

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-(3-methylsulfanylpropyl)thiourea?
The IUPAC name of 1-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-(3-methylsulfanylpropyl)thiourea (CID 8614358) is 1-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-(3-methylsulfanylpropyl)thiourea.
What is the SMILES notation for 1-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-(3-methylsulfanylpropyl)thiourea?
The canonical SMILES for 1-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-(3-methylsulfanylpropyl)thiourea is CSCCCNC(=S)Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of 1-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-(3-methylsulfanylpropyl)thiourea?
The InChIKey is OPIDSSMPHGKJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S3/c1-14-7-8-15(19-17(23)18-9-6-12-24-2)13-16(14)25(21,22)20-10-4-3-5-11-20/h7-8,13H,3-6,9-12H2,1-2H3,(H2,18,19,23).
What are the key properties of 1-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-(3-methylsulfanylpropyl)thiourea?
1-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-(3-methylsulfanylpropyl)thiourea has a molecular weight of 401.62 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-(3-methylsulfanylpropyl)thiourea is sourced from PubChem (CID 8614358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).