1-(3-methylpiperazin-1-yl)-2-propylsulfanylethanone

C10H20N2OS — CID 119578055

IUPAC1-(3-methylpiperazin-1-yl)-2-propylsulfanylethanone
SMILESCCCSCC(=O)N1CCNC(C)C1
InChIInChI=1S/C10H20N2OS/c1-3-6-14-8-10(13)12-5-4-11-9(2)7-12/h9,11H,3-8H2,1-2H3
InChIKeyJOPAAEKEDXKNLY-UHFFFAOYSA-N
MW216.35 g/mol
LogP0.95
Rot. Bonds4

About 1-(3-methylpiperazin-1-yl)-2-propylsulfanylethanone

1-(3-methylpiperazin-1-yl)-2-propylsulfanylethanone (PubChem CID 119578055) has the molecular formula C10H20N2OS and a molecular weight of 216.35 g/mol. Its IUPAC name is 1-(3-methylpiperazin-1-yl)-2-propylsulfanylethanone.

Molecular Properties

Compound Name1-(3-methylpiperazin-1-yl)-2-propylsulfanylethanone
PubChem CID119578055
Molecular FormulaC10H20N2OS
Molecular Weight216.35 g/mol
Exact Mass216.13
IUPAC Name1-(3-methylpiperazin-1-yl)-2-propylsulfanylethanone
SMILESCCCSCC(=O)N1CCNC(C)C1
InChIInChI=1S/C10H20N2OS/c1-3-6-14-8-10(13)12-5-4-11-9(2)7-12/h9,11H,3-8H2,1-2H3
InChIKeyJOPAAEKEDXKNLY-UHFFFAOYSA-N
XLogP0.95
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-3-methylpiperazin-1-yl]butan-1-one
CID 11355735
1-(3-methylpiperidin-1-yl)-2-propylsulfanylethanone
CID 87011135
2-amino-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 130636624
1-[(3R)-3-methylpiperazin-1-yl]-3-propoxypropan-1-one
CID 81427683
3,4-dimethyl-1-(3-methylpiperazin-1-yl)pentan-1-one;hydrochloride
CID 119580841
1-[(3S)-3-methylpiperazin-1-yl]but-3-en-1-one
CID 104976240
3-amino-1-[(3R)-3-methylpiperazin-1-yl]propan-1-one;hydrochloride
CID 130616004
3,4,4-trimethyl-1-[(3S)-3-methylpiperazin-1-yl]pentan-1-one
CID 81427089
1-(3-methoxy-4-methylpiperidin-1-yl)-2-propylsulfanylethanone
CID 154754039
4-(3-methylpiperazin-1-yl)-4-oxo-N-propylbutanamide
CID 119579732
1-(3-methylpiperazin-1-yl)ethanone
CID 10749289
(3R)-3-methyl-N-propylpiperazine-1-carboxamide
CID 104974924

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylpiperazin-1-yl)-2-propylsulfanylethanone?
The IUPAC name of 1-(3-methylpiperazin-1-yl)-2-propylsulfanylethanone (CID 119578055) is 1-(3-methylpiperazin-1-yl)-2-propylsulfanylethanone.
What is the SMILES notation for 1-(3-methylpiperazin-1-yl)-2-propylsulfanylethanone?
The canonical SMILES for 1-(3-methylpiperazin-1-yl)-2-propylsulfanylethanone is CCCSCC(=O)N1CCNC(C)C1.
What is the InChIKey of 1-(3-methylpiperazin-1-yl)-2-propylsulfanylethanone?
The InChIKey is JOPAAEKEDXKNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2OS/c1-3-6-14-8-10(13)12-5-4-11-9(2)7-12/h9,11H,3-8H2,1-2H3.
What are the key properties of 1-(3-methylpiperazin-1-yl)-2-propylsulfanylethanone?
1-(3-methylpiperazin-1-yl)-2-propylsulfanylethanone has a molecular weight of 216.35 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylpiperazin-1-yl)-2-propylsulfanylethanone is sourced from PubChem (CID 119578055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).