N-ethylpiperazine-1-carbothioamide

C7H15N3S — CID 13077529

IUPACN-ethylpiperazine-1-carbothioamide
SMILESCCNC(=S)N1CCNCC1
InChIInChI=1S/C7H15N3S/c1-2-9-7(11)10-5-3-8-4-6-10/h8H,2-6H2,1H3,(H,9,11)
InChIKeyWWPPLSPYRHDWMC-UHFFFAOYSA-N
MW173.28 g/mol
LogP-0.21
Rot. Bonds1

About N-ethylpiperazine-1-carbothioamide

N-ethylpiperazine-1-carbothioamide (PubChem CID 13077529) has the molecular formula C7H15N3S and a molecular weight of 173.28 g/mol. Its IUPAC name is N-ethylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-ethylpiperazine-1-carbothioamide
PubChem CID13077529
Molecular FormulaC7H15N3S
Molecular Weight173.28 g/mol
Exact Mass173.10
IUPAC NameN-ethylpiperazine-1-carbothioamide
SMILESCCNC(=S)N1CCNCC1
InChIInChI=1S/C7H15N3S/c1-2-9-7(11)10-5-3-8-4-6-10/h8H,2-6H2,1H3,(H,9,11)
InChIKeyWWPPLSPYRHDWMC-UHFFFAOYSA-N
XLogP-0.21
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.28
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 N-ethylpiperazine-1-carbothioamide?
The IUPAC name of N-ethylpiperazine-1-carbothioamide (CID 13077529) is N-ethylpiperazine-1-carbothioamide.
What is the SMILES notation for N-ethylpiperazine-1-carbothioamide?
The canonical SMILES for N-ethylpiperazine-1-carbothioamide is CCNC(=S)N1CCNCC1.
What is the InChIKey of N-ethylpiperazine-1-carbothioamide?
The InChIKey is WWPPLSPYRHDWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3S/c1-2-9-7(11)10-5-3-8-4-6-10/h8H,2-6H2,1H3,(H,9,11).
What are the key properties of N-ethylpiperazine-1-carbothioamide?
N-ethylpiperazine-1-carbothioamide has a molecular weight of 173.28 g/mol, XLogP of -0.21, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylpiperazine-1-carbothioamide is sourced from PubChem (CID 13077529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).