2-[4-[2-(1-methylimidazol-2-yl)ethyl]piperazin-1-yl]propanethioamide

C13H23N5S — CID 114527913

IUPAC2-[4-[2-(1-methylimidazol-2-yl)ethyl]piperazin-1-yl]propanethioamide
SMILESCC(C(N)=S)N1CCN(CCc2nccn2C)CC1
InChIInChI=1S/C13H23N5S/c1-11(13(14)19)18-9-7-17(8-10-18)5-3-12-15-4-6-16(12)2/h4,6,11H,3,5,7-10H2,1-2H3,(H2,14,19)
InChIKeyMPGBHKYDEUXJCD-UHFFFAOYSA-N
MW281.43 g/mol
LogP0.25
Rot. Bonds5

About 2-[4-[2-(1-methylimidazol-2-yl)ethyl]piperazin-1-yl]propanethioamide

2-[4-[2-(1-methylimidazol-2-yl)ethyl]piperazin-1-yl]propanethioamide (PubChem CID 114527913) has the molecular formula C13H23N5S and a molecular weight of 281.43 g/mol. Its IUPAC name is 2-[4-[2-(1-methylimidazol-2-yl)ethyl]piperazin-1-yl]propanethioamide.

Molecular Properties

Compound Name2-[4-[2-(1-methylimidazol-2-yl)ethyl]piperazin-1-yl]propanethioamide
PubChem CID114527913
Molecular FormulaC13H23N5S
Molecular Weight281.43 g/mol
Exact Mass281.17
IUPAC Name2-[4-[2-(1-methylimidazol-2-yl)ethyl]piperazin-1-yl]propanethioamide
SMILESCC(C(N)=S)N1CCN(CCc2nccn2C)CC1
InChIInChI=1S/C13H23N5S/c1-11(13(14)19)18-9-7-17(8-10-18)5-3-12-15-4-6-16(12)2/h4,6,11H,3,5,7-10H2,1-2H3,(H2,14,19)
InChIKeyMPGBHKYDEUXJCD-UHFFFAOYSA-N
XLogP0.25
TPSA50.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.43
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-(1-methylimidazol-2-yl)ethyl]piperazin-1-yl]pentanenitrile
CID 114527876
2-methyl-2-[4-[2-(1-methylimidazol-2-yl)ethyl]piperazin-1-yl]propan-1-amine
CID 114527386
N'-hydroxy-4-methyl-1-[2-(1-methylimidazol-2-yl)ethyl]piperidine-4-carboximidamide
CID 107161722
(2S)-1-(azepan-1-yl)-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]propan-1-one
CID 95273427
5-[4-[2-(1-methylimidazol-2-yl)ethyl]piperazin-1-yl]pyridin-2-amine
CID 114528274
4-(chloromethyl)-1-[2-(1-methylimidazol-2-yl)ethyl]piperidine
CID 114531735
3-[2-(1-methylimidazol-2-yl)ethyl-propan-2-ylamino]propanethioamide
CID 114527902
2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]propanethioamide
CID 63341482
2-methyl-3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanethioamide
CID 63015012
4-methyl-1-[2-(1-methylimidazol-2-yl)ethyl]piperidin-3-ol
CID 102959658
1-methyl-2-(3-methylbutyl)imidazole
CID 68983412
(1-methylcyclopropyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone
CID 137342045

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1-methylimidazol-2-yl)ethyl]piperazin-1-yl]propanethioamide?
The IUPAC name of 2-[4-[2-(1-methylimidazol-2-yl)ethyl]piperazin-1-yl]propanethioamide (CID 114527913) is 2-[4-[2-(1-methylimidazol-2-yl)ethyl]piperazin-1-yl]propanethioamide.
What is the SMILES notation for 2-[4-[2-(1-methylimidazol-2-yl)ethyl]piperazin-1-yl]propanethioamide?
The canonical SMILES for 2-[4-[2-(1-methylimidazol-2-yl)ethyl]piperazin-1-yl]propanethioamide is CC(C(N)=S)N1CCN(CCc2nccn2C)CC1.
What is the InChIKey of 2-[4-[2-(1-methylimidazol-2-yl)ethyl]piperazin-1-yl]propanethioamide?
The InChIKey is MPGBHKYDEUXJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5S/c1-11(13(14)19)18-9-7-17(8-10-18)5-3-12-15-4-6-16(12)2/h4,6,11H,3,5,7-10H2,1-2H3,(H2,14,19).
What are the key properties of 2-[4-[2-(1-methylimidazol-2-yl)ethyl]piperazin-1-yl]propanethioamide?
2-[4-[2-(1-methylimidazol-2-yl)ethyl]piperazin-1-yl]propanethioamide has a molecular weight of 281.43 g/mol, XLogP of 0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1-methylimidazol-2-yl)ethyl]piperazin-1-yl]propanethioamide is sourced from PubChem (CID 114527913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).