4-[3-[4-(3-methylphenyl)piperazin-1-yl]propylsulfanyl]aniline

C20H27N3S — CID 10450013

IUPAC4-[3-[4-(3-methylphenyl)piperazin-1-yl]propylsulfanyl]aniline
SMILESCc1cccc(N2CCN(CCCSc3ccc(N)cc3)CC2)c1
InChIInChI=1S/C20H27N3S/c1-17-4-2-5-19(16-17)23-13-11-22(12-14-23)10-3-15-24-20-8-6-18(21)7-9-20/h2,4-9,16H,3,10-15,21H2,1H3
InChIKeyIDURFCCRNUQSDL-UHFFFAOYSA-N
MW341.52 g/mol
LogP3.88
Rot. Bonds6

About 4-[3-[4-(3-methylphenyl)piperazin-1-yl]propylsulfanyl]aniline

4-[3-[4-(3-methylphenyl)piperazin-1-yl]propylsulfanyl]aniline (PubChem CID 10450013) has the molecular formula C20H27N3S and a molecular weight of 341.52 g/mol. Its IUPAC name is 4-[3-[4-(3-methylphenyl)piperazin-1-yl]propylsulfanyl]aniline.

Molecular Properties

Compound Name4-[3-[4-(3-methylphenyl)piperazin-1-yl]propylsulfanyl]aniline
PubChem CID10450013
Molecular FormulaC20H27N3S
Molecular Weight341.52 g/mol
Exact Mass341.19
IUPAC Name4-[3-[4-(3-methylphenyl)piperazin-1-yl]propylsulfanyl]aniline
SMILESCc1cccc(N2CCN(CCCSc3ccc(N)cc3)CC2)c1
InChIInChI=1S/C20H27N3S/c1-17-4-2-5-19(16-17)23-13-11-22(12-14-23)10-3-15-24-20-8-6-18(21)7-9-20/h2,4-9,16H,3,10-15,21H2,1H3
InChIKeyIDURFCCRNUQSDL-UHFFFAOYSA-N
XLogP3.88
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.52
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-[4-(3-methylphenyl)piperazin-1-yl]propylsulfanyl]aniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(3-methylphenyl)piperazin-1-yl]propylsulfanyl]aniline?
The IUPAC name of 4-[3-[4-(3-methylphenyl)piperazin-1-yl]propylsulfanyl]aniline (CID 10450013) is 4-[3-[4-(3-methylphenyl)piperazin-1-yl]propylsulfanyl]aniline.
What is the SMILES notation for 4-[3-[4-(3-methylphenyl)piperazin-1-yl]propylsulfanyl]aniline?
The canonical SMILES for 4-[3-[4-(3-methylphenyl)piperazin-1-yl]propylsulfanyl]aniline is Cc1cccc(N2CCN(CCCSc3ccc(N)cc3)CC2)c1.
What is the InChIKey of 4-[3-[4-(3-methylphenyl)piperazin-1-yl]propylsulfanyl]aniline?
The InChIKey is IDURFCCRNUQSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3S/c1-17-4-2-5-19(16-17)23-13-11-22(12-14-23)10-3-15-24-20-8-6-18(21)7-9-20/h2,4-9,16H,3,10-15,21H2,1H3.
What are the key properties of 4-[3-[4-(3-methylphenyl)piperazin-1-yl]propylsulfanyl]aniline?
4-[3-[4-(3-methylphenyl)piperazin-1-yl]propylsulfanyl]aniline has a molecular weight of 341.52 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(3-methylphenyl)piperazin-1-yl]propylsulfanyl]aniline is sourced from PubChem (CID 10450013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).