3-[4-(3-methylphenyl)piperazin-1-yl]pentanethioamide

C16H25N3S — CID 43367697

IUPAC3-[4-(3-methylphenyl)piperazin-1-yl]pentanethioamide
SMILESCCC(CC(N)=S)N1CCN(c2cccc(C)c2)CC1
InChIInChI=1S/C16H25N3S/c1-3-14(12-16(17)20)18-7-9-19(10-8-18)15-6-4-5-13(2)11-15/h4-6,11,14H,3,7-10,12H2,1-2H3,(H2,17,20)
InChIKeyIDBUNBPEDVZFBD-UHFFFAOYSA-N
MW291.46 g/mol
LogP2.57
Rot. Bonds5

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

3-[4-(3-methylphenyl)piperazin-1-yl]pentanethioamide (PubChem CID 43367697) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is 3-[4-(3-methylphenyl)piperazin-1-yl]pentanethioamide.

Molecular Properties

Compound Name3-[4-(3-methylphenyl)piperazin-1-yl]pentanethioamide
PubChem CID43367697
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC Name3-[4-(3-methylphenyl)piperazin-1-yl]pentanethioamide
SMILESCCC(CC(N)=S)N1CCN(c2cccc(C)c2)CC1
InChIInChI=1S/C16H25N3S/c1-3-14(12-16(17)20)18-7-9-19(10-8-18)15-6-4-5-13(2)11-15/h4-6,11,14H,3,7-10,12H2,1-2H3,(H2,17,20)
InChIKeyIDBUNBPEDVZFBD-UHFFFAOYSA-N
XLogP2.57
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-(3-methylphenyl)piperazin-1-yl]pentanethioamide 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

3-[4-(3-methylphenyl)piperazin-1-yl]pentanoic acid
CID 63069110
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]pentanethioamide
CID 43175015
N'-hydroxy-2-[4-(3-methylphenyl)piperazin-1-yl]butanimidamide
CID 76915536
3-methoxy-2-[4-(3-methylphenyl)piperazin-1-yl]propan-1-amine
CID 103225336
3-[4-(3-chlorophenyl)piperazin-1-yl]pentanimidamide
CID 43367949
N'-ethyl-4-(3-methylphenyl)piperazine-1-carboximidamide
CID 55064141
(2S)-2-amino-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119837587
2-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid
CID 20993320
1-[4-(3-methylphenyl)piperazin-1-yl]pentan-2-ol
CID 62044767
1-(3-methylphenyl)piperidine;propane
CID 143942273
(2R)-1-[4-(3-methylphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropan-2-ol
CID 94183925
1-(3-methylphenyl)-4-propylpiperazine
CID 44570658

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methylphenyl)piperazin-1-yl]pentanethioamide?
The IUPAC name of 3-[4-(3-methylphenyl)piperazin-1-yl]pentanethioamide (CID 43367697) is 3-[4-(3-methylphenyl)piperazin-1-yl]pentanethioamide.
What is the SMILES notation for 3-[4-(3-methylphenyl)piperazin-1-yl]pentanethioamide?
The canonical SMILES for 3-[4-(3-methylphenyl)piperazin-1-yl]pentanethioamide is CCC(CC(N)=S)N1CCN(c2cccc(C)c2)CC1.
What is the InChIKey of 3-[4-(3-methylphenyl)piperazin-1-yl]pentanethioamide?
The InChIKey is IDBUNBPEDVZFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-3-14(12-16(17)20)18-7-9-19(10-8-18)15-6-4-5-13(2)11-15/h4-6,11,14H,3,7-10,12H2,1-2H3,(H2,17,20).
What are the key properties of 3-[4-(3-methylphenyl)piperazin-1-yl]pentanethioamide?
3-[4-(3-methylphenyl)piperazin-1-yl]pentanethioamide has a molecular weight of 291.46 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methylphenyl)piperazin-1-yl]pentanethioamide is sourced from PubChem (CID 43367697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).