2-methyl-3-(4-propan-2-ylpiperazin-1-yl)propanethioamide

C11H23N3S — CID 43585286

IUPAC2-methyl-3-(4-propan-2-ylpiperazin-1-yl)propanethioamide
SMILESCC(CN1CCN(C(C)C)CC1)C(N)=S
InChIInChI=1S/C11H23N3S/c1-9(2)14-6-4-13(5-7-14)8-10(3)11(12)15/h9-10H,4-8H2,1-3H3,(H2,12,15)
InChIKeyOMOSYMDZIWOVLZ-UHFFFAOYSA-N
MW229.39 g/mol
LogP0.93
Rot. Bonds4

About 2-methyl-3-(4-propan-2-ylpiperazin-1-yl)propanethioamide

2-methyl-3-(4-propan-2-ylpiperazin-1-yl)propanethioamide (PubChem CID 43585286) has the molecular formula C11H23N3S and a molecular weight of 229.39 g/mol. Its IUPAC name is 2-methyl-3-(4-propan-2-ylpiperazin-1-yl)propanethioamide.

Molecular Properties

Compound Name2-methyl-3-(4-propan-2-ylpiperazin-1-yl)propanethioamide
PubChem CID43585286
Molecular FormulaC11H23N3S
Molecular Weight229.39 g/mol
Exact Mass229.16
IUPAC Name2-methyl-3-(4-propan-2-ylpiperazin-1-yl)propanethioamide
SMILESCC(CN1CCN(C(C)C)CC1)C(N)=S
InChIInChI=1S/C11H23N3S/c1-9(2)14-6-4-13(5-7-14)8-10(3)11(12)15/h9-10H,4-8H2,1-3H3,(H2,12,15)
InChIKeyOMOSYMDZIWOVLZ-UHFFFAOYSA-N
XLogP0.93
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.39
LogP ≤ 50.93
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-(2,2,2-trifluoroethyl)piperazin-1-yl]propanethioamide
CID 62969107
2-[4-(2-Fluoroethyl)piperazin-1-yl]propanethioamide
CID 80695191
2-[4-(2-Fluoroethyl)piperazin-1-yl]butanethioamide
CID 80695349
2-[4-(3-Fluoropropyl)piperazin-1-yl]propanethioamide
CID 81106237
2-[4-(3-Fluoropropyl)piperazin-1-yl]butanethioamide
CID 81106238
3,3,3-Trifluoro-2-[(4-methylpiperazin-1-yl)methyl]propanethioamide
CID 103368474
3,3,3-Trifluoro-2-[(4-propylpiperazin-1-yl)methyl]propanethioamide
CID 103368503
2-[(4-Ethylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide
CID 103368504
3,3,3-Trifluoro-2-[(4-propan-2-ylpiperazin-1-yl)methyl]propanethioamide
CID 103368550
2-[(4-Tert-butylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide
CID 103368593
2-[(4-Butan-2-ylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanethioamide
CID 103368690
3,3,3-Trifluoro-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]propanethioamide
CID 103368691

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-propan-2-ylpiperazin-1-yl)propanethioamide?
The IUPAC name of 2-methyl-3-(4-propan-2-ylpiperazin-1-yl)propanethioamide (CID 43585286) is 2-methyl-3-(4-propan-2-ylpiperazin-1-yl)propanethioamide.
What is the SMILES notation for 2-methyl-3-(4-propan-2-ylpiperazin-1-yl)propanethioamide?
The canonical SMILES for 2-methyl-3-(4-propan-2-ylpiperazin-1-yl)propanethioamide is CC(CN1CCN(C(C)C)CC1)C(N)=S.
What is the InChIKey of 2-methyl-3-(4-propan-2-ylpiperazin-1-yl)propanethioamide?
The InChIKey is OMOSYMDZIWOVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3S/c1-9(2)14-6-4-13(5-7-14)8-10(3)11(12)15/h9-10H,4-8H2,1-3H3,(H2,12,15).
What are the key properties of 2-methyl-3-(4-propan-2-ylpiperazin-1-yl)propanethioamide?
2-methyl-3-(4-propan-2-ylpiperazin-1-yl)propanethioamide has a molecular weight of 229.39 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-propan-2-ylpiperazin-1-yl)propanethioamide is sourced from PubChem (CID 43585286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).