2-[1-[(4-tert-butylpiperazin-1-yl)methyl]cyclopropyl]ethanethioamide

C14H27N3S — CID 65497234

IUPAC2-[1-[(4-tert-butylpiperazin-1-yl)methyl]cyclopropyl]ethanethioamide
SMILESCC(C)(C)N1CCN(CC2(CC(N)=S)CC2)CC1
InChIInChI=1S/C14H27N3S/c1-13(2,3)17-8-6-16(7-9-17)11-14(4-5-14)10-12(15)18/h4-11H2,1-3H3,(H2,15,18)
InChIKeyORAKCKRXTZQEGX-UHFFFAOYSA-N
MW269.46 g/mol
LogP1.86
Rot. Bonds4

About 2-[1-[(4-tert-butylpiperazin-1-yl)methyl]cyclopropyl]ethanethioamide

2-[1-[(4-tert-butylpiperazin-1-yl)methyl]cyclopropyl]ethanethioamide (PubChem CID 65497234) has the molecular formula C14H27N3S and a molecular weight of 269.46 g/mol. Its IUPAC name is 2-[1-[(4-tert-butylpiperazin-1-yl)methyl]cyclopropyl]ethanethioamide.

Molecular Properties

Compound Name2-[1-[(4-tert-butylpiperazin-1-yl)methyl]cyclopropyl]ethanethioamide
PubChem CID65497234
Molecular FormulaC14H27N3S
Molecular Weight269.46 g/mol
Exact Mass269.19
IUPAC Name2-[1-[(4-tert-butylpiperazin-1-yl)methyl]cyclopropyl]ethanethioamide
SMILESCC(C)(C)N1CCN(CC2(CC(N)=S)CC2)CC1
InChIInChI=1S/C14H27N3S/c1-13(2,3)17-8-6-16(7-9-17)11-14(4-5-14)10-12(15)18/h4-11H2,1-3H3,(H2,15,18)
InChIKeyORAKCKRXTZQEGX-UHFFFAOYSA-N
XLogP1.86
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.46
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-tert-butylpiperazin-1-yl)methyl]cyclopropyl]ethanethioamide?
The IUPAC name of 2-[1-[(4-tert-butylpiperazin-1-yl)methyl]cyclopropyl]ethanethioamide (CID 65497234) is 2-[1-[(4-tert-butylpiperazin-1-yl)methyl]cyclopropyl]ethanethioamide.
What is the SMILES notation for 2-[1-[(4-tert-butylpiperazin-1-yl)methyl]cyclopropyl]ethanethioamide?
The canonical SMILES for 2-[1-[(4-tert-butylpiperazin-1-yl)methyl]cyclopropyl]ethanethioamide is CC(C)(C)N1CCN(CC2(CC(N)=S)CC2)CC1.
What is the InChIKey of 2-[1-[(4-tert-butylpiperazin-1-yl)methyl]cyclopropyl]ethanethioamide?
The InChIKey is ORAKCKRXTZQEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3S/c1-13(2,3)17-8-6-16(7-9-17)11-14(4-5-14)10-12(15)18/h4-11H2,1-3H3,(H2,15,18).
What are the key properties of 2-[1-[(4-tert-butylpiperazin-1-yl)methyl]cyclopropyl]ethanethioamide?
2-[1-[(4-tert-butylpiperazin-1-yl)methyl]cyclopropyl]ethanethioamide has a molecular weight of 269.46 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-tert-butylpiperazin-1-yl)methyl]cyclopropyl]ethanethioamide is sourced from PubChem (CID 65497234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).