N-butyl-4-ethylpiperazine-1-carbothioamide

C11H23N3S — CID 3191986

IUPACN-butyl-4-ethylpiperazine-1-carbothioamide
SMILESCCCCNC(=S)N1CCN(CC)CC1
InChIInChI=1S/C11H23N3S/c1-3-5-6-12-11(15)14-9-7-13(4-2)8-10-14/h3-10H2,1-2H3,(H,12,15)
InChIKeyZEVDWNPEHIJDCR-UHFFFAOYSA-N
MW229.39 g/mol
LogP1.30
Rot. Bonds4

About N-butyl-4-ethylpiperazine-1-carbothioamide

N-butyl-4-ethylpiperazine-1-carbothioamide (PubChem CID 3191986) has the molecular formula C11H23N3S and a molecular weight of 229.39 g/mol. Its IUPAC name is N-butyl-4-ethylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-butyl-4-ethylpiperazine-1-carbothioamide
PubChem CID3191986
Molecular FormulaC11H23N3S
Molecular Weight229.39 g/mol
Exact Mass229.16
IUPAC NameN-butyl-4-ethylpiperazine-1-carbothioamide
SMILESCCCCNC(=S)N1CCN(CC)CC1
InChIInChI=1S/C11H23N3S/c1-3-5-6-12-11(15)14-9-7-13(4-2)8-10-14/h3-10H2,1-2H3,(H,12,15)
InChIKeyZEVDWNPEHIJDCR-UHFFFAOYSA-N
XLogP1.30
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.39
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-ethylpiperazine-1-carbothioamide?
The IUPAC name of N-butyl-4-ethylpiperazine-1-carbothioamide (CID 3191986) is N-butyl-4-ethylpiperazine-1-carbothioamide.
What is the SMILES notation for N-butyl-4-ethylpiperazine-1-carbothioamide?
The canonical SMILES for N-butyl-4-ethylpiperazine-1-carbothioamide is CCCCNC(=S)N1CCN(CC)CC1.
What is the InChIKey of N-butyl-4-ethylpiperazine-1-carbothioamide?
The InChIKey is ZEVDWNPEHIJDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3S/c1-3-5-6-12-11(15)14-9-7-13(4-2)8-10-14/h3-10H2,1-2H3,(H,12,15).
What are the key properties of N-butyl-4-ethylpiperazine-1-carbothioamide?
N-butyl-4-ethylpiperazine-1-carbothioamide has a molecular weight of 229.39 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-ethylpiperazine-1-carbothioamide is sourced from PubChem (CID 3191986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).