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

C12H25N3S — CID 62777249

IUPAC2-methyl-3-[4-(2-methylpropyl)piperazin-1-yl]propanethioamide
SMILESCC(C)CN1CCN(CC(C)C(N)=S)CC1
InChIInChI=1S/C12H25N3S/c1-10(2)8-14-4-6-15(7-5-14)9-11(3)12(13)16/h10-11H,4-9H2,1-3H3,(H2,13,16)
InChIKeySUSXBURTQGACAT-UHFFFAOYSA-N
MW243.42 g/mol
LogP1.18
Rot. Bonds5

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

2-methyl-3-[4-(2-methylpropyl)piperazin-1-yl]propanethioamide (PubChem CID 62777249) has the molecular formula C12H25N3S and a molecular weight of 243.42 g/mol. Its IUPAC name is 2-methyl-3-[4-(2-methylpropyl)piperazin-1-yl]propanethioamide.

Molecular Properties

Compound Name2-methyl-3-[4-(2-methylpropyl)piperazin-1-yl]propanethioamide
PubChem CID62777249
Molecular FormulaC12H25N3S
Molecular Weight243.42 g/mol
Exact Mass243.18
IUPAC Name2-methyl-3-[4-(2-methylpropyl)piperazin-1-yl]propanethioamide
SMILESCC(C)CN1CCN(CC(C)C(N)=S)CC1
InChIInChI=1S/C12H25N3S/c1-10(2)8-14-4-6-15(7-5-14)9-11(3)12(13)16/h10-11H,4-9H2,1-3H3,(H2,13,16)
InChIKeySUSXBURTQGACAT-UHFFFAOYSA-N
XLogP1.18
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.42
LogP ≤ 51.18
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

2-methyl-3-(4-propan-2-ylpiperazin-1-yl)propanethioamide
CID 43585286
3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropanethioamide
CID 43581490
3-(1,4-diazepan-1-yl)-2-methylpropanethioamide
CID 82162730
2-methyl-3-(4-propylpiperidin-1-yl)propanethioamide
CID 62199637
3-(3,5-dimethylpiperidin-1-yl)-2-methylpropanethioamide
CID 43367734
[4-(2-methylpropyl)piperazin-1-yl]methanol
CID 58575664
2-methyl-3-(5-oxo-1,4-diazepan-1-yl)propanethioamide
CID 63003036
3-(4-hydroxy-3-methylpiperidin-1-yl)-2-methylpropanethioamide
CID 114678688
1-methyl-4-(2-methylpropyl)piperazine
CID 20562082
2-[4-(2-methylpropyl)piperazin-1-yl]ethanamine
CID 4742453
1,1,1-trifluoro-3-[4-(2-methylpropyl)piperazin-1-yl]propan-2-ol
CID 63900205
2-ethyl-2-[4-(2-methylpropyl)piperazine-1-carbonyl]butanethioamide
CID 62775517

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-(2-methylpropyl)piperazin-1-yl]propanethioamide?
The IUPAC name of 2-methyl-3-[4-(2-methylpropyl)piperazin-1-yl]propanethioamide (CID 62777249) is 2-methyl-3-[4-(2-methylpropyl)piperazin-1-yl]propanethioamide.
What is the SMILES notation for 2-methyl-3-[4-(2-methylpropyl)piperazin-1-yl]propanethioamide?
The canonical SMILES for 2-methyl-3-[4-(2-methylpropyl)piperazin-1-yl]propanethioamide is CC(C)CN1CCN(CC(C)C(N)=S)CC1.
What is the InChIKey of 2-methyl-3-[4-(2-methylpropyl)piperazin-1-yl]propanethioamide?
The InChIKey is SUSXBURTQGACAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3S/c1-10(2)8-14-4-6-15(7-5-14)9-11(3)12(13)16/h10-11H,4-9H2,1-3H3,(H2,13,16).
What are the key properties of 2-methyl-3-[4-(2-methylpropyl)piperazin-1-yl]propanethioamide?
2-methyl-3-[4-(2-methylpropyl)piperazin-1-yl]propanethioamide has a molecular weight of 243.42 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-(2-methylpropyl)piperazin-1-yl]propanethioamide is sourced from PubChem (CID 62777249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).