2-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]propanethioamide

C16H25N3S — CID 63341956

IUPAC2-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]propanethioamide
SMILESCc1ccc(CN2CCN(C(C)C(N)=S)CC2)cc1C
InChIInChI=1S/C16H25N3S/c1-12-4-5-15(10-13(12)2)11-18-6-8-19(9-7-18)14(3)16(17)20/h4-5,10,14H,6-9,11H2,1-3H3,(H2,17,20)
InChIKeyKZZFGIGJNBOYAO-UHFFFAOYSA-N
MW291.46 g/mol
LogP2.10
Rot. Bonds4

About 2-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]propanethioamide

2-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]propanethioamide (PubChem CID 63341956) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is 2-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]propanethioamide.

Molecular Properties

Compound Name2-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]propanethioamide
PubChem CID63341956
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC Name2-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]propanethioamide
SMILESCc1ccc(CN2CCN(C(C)C(N)=S)CC2)cc1C
InChIInChI=1S/C16H25N3S/c1-12-4-5-15(10-13(12)2)11-18-6-8-19(9-7-18)14(3)16(17)20/h4-5,10,14H,6-9,11H2,1-3H3,(H2,17,20)
InChIKeyKZZFGIGJNBOYAO-UHFFFAOYSA-N
XLogP2.10
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]propanethioamide 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

2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]propanethioamide
CID 63341528
2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propanethioamide
CID 63341656
1-[(3,4-dimethylphenyl)methyl]-4-methylpiperazine
CID 71214328
2-[4-[(5-chloro-2-fluorophenyl)methyl]piperazin-1-yl]propanethioamide
CID 103046595
2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]propanethioamide
CID 63341957
1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]ethanone
CID 123780997
1-[(3,4-dimethylphenyl)methyl]piperidine;ethane
CID 176955142
2-[4-(2-phenylethyl)piperazin-1-yl]propanethioamide
CID 63342094
1-[(1R)-1-[1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]ethyl]-4-methylpiperazine
CID 95144480
1-[(3,4-dimethylphenyl)methyl]-4-methylpiperidin-4-ol
CID 81116386
2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide
CID 77012504
2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide
CID 82918142

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]propanethioamide?
The IUPAC name of 2-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]propanethioamide (CID 63341956) is 2-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]propanethioamide.
What is the SMILES notation for 2-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]propanethioamide?
The canonical SMILES for 2-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]propanethioamide is Cc1ccc(CN2CCN(C(C)C(N)=S)CC2)cc1C.
What is the InChIKey of 2-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]propanethioamide?
The InChIKey is KZZFGIGJNBOYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-12-4-5-15(10-13(12)2)11-18-6-8-19(9-7-18)14(3)16(17)20/h4-5,10,14H,6-9,11H2,1-3H3,(H2,17,20).
What are the key properties of 2-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]propanethioamide?
2-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]propanethioamide has a molecular weight of 291.46 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]propanethioamide is sourced from PubChem (CID 63341956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).