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

C17H27N3S — CID 43175015

IUPAC3-[4-(2,3-dimethylphenyl)piperazin-1-yl]pentanethioamide
SMILESCCC(CC(N)=S)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C17H27N3S/c1-4-15(12-17(18)21)19-8-10-20(11-9-19)16-7-5-6-13(2)14(16)3/h5-7,15H,4,8-12H2,1-3H3,(H2,18,21)
InChIKeyGPYGOXDOCVTEKK-UHFFFAOYSA-N
MW305.49 g/mol
LogP2.88
Rot. Bonds5

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

3-[4-(2,3-dimethylphenyl)piperazin-1-yl]pentanethioamide (PubChem CID 43175015) has the molecular formula C17H27N3S and a molecular weight of 305.49 g/mol. Its IUPAC name is 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]pentanethioamide.

Molecular Properties

Compound Name3-[4-(2,3-dimethylphenyl)piperazin-1-yl]pentanethioamide
PubChem CID43175015
Molecular FormulaC17H27N3S
Molecular Weight305.49 g/mol
Exact Mass305.19
IUPAC Name3-[4-(2,3-dimethylphenyl)piperazin-1-yl]pentanethioamide
SMILESCCC(CC(N)=S)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C17H27N3S/c1-4-15(12-17(18)21)19-8-10-20(11-9-19)16-7-5-6-13(2)14(16)3/h5-7,15H,4,8-12H2,1-3H3,(H2,18,21)
InChIKeyGPYGOXDOCVTEKK-UHFFFAOYSA-N
XLogP2.88
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3-methylphenyl)piperazin-1-yl]pentanethioamide
CID 43367697
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanol
CID 142710465
(2S)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanamide
CID 8582667
1-amino-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-2-ol
CID 43245851
3-(4-methyl-2,3-dihydroquinoxalin-1-yl)pentanethioamide
CID 63778748
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-ethylbutan-1-amine
CID 62440068
(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-2-amine
CID 22689441
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-ethylbutan-1-amine
CID 81084496
[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]urea
CID 4282020
[(2S,3S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]urea
CID 7918845
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(2R)-pentan-2-yl]acetamide
CID 8582991
2-amino-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119828409

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]pentanethioamide?
The IUPAC name of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]pentanethioamide (CID 43175015) is 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]pentanethioamide.
What is the SMILES notation for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]pentanethioamide?
The canonical SMILES for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]pentanethioamide is CCC(CC(N)=S)N1CCN(c2cccc(C)c2C)CC1.
What is the InChIKey of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]pentanethioamide?
The InChIKey is GPYGOXDOCVTEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3S/c1-4-15(12-17(18)21)19-8-10-20(11-9-19)16-7-5-6-13(2)14(16)3/h5-7,15H,4,8-12H2,1-3H3,(H2,18,21).
What are the key properties of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]pentanethioamide?
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]pentanethioamide has a molecular weight of 305.49 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]pentanethioamide is sourced from PubChem (CID 43175015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).