4-ethyl-N-methylpiperazine-1-carbothioamide

C8H17N3S — CID 859011

IUPAC4-ethyl-N-methylpiperazine-1-carbothioamide
SMILESCCN1CCN(C(=S)NC)CC1
InChIInChI=1S/C8H17N3S/c1-3-10-4-6-11(7-5-10)8(12)9-2/h3-7H2,1-2H3,(H,9,12)
InChIKeyWLLYKIKRCLUZGI-UHFFFAOYSA-N
MW187.31 g/mol
LogP0.13
Rot. Bonds1

About 4-ethyl-N-methylpiperazine-1-carbothioamide

4-ethyl-N-methylpiperazine-1-carbothioamide (PubChem CID 859011) has the molecular formula C8H17N3S and a molecular weight of 187.31 g/mol. Its IUPAC name is 4-ethyl-N-methylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-ethyl-N-methylpiperazine-1-carbothioamide
PubChem CID859011
Molecular FormulaC8H17N3S
Molecular Weight187.31 g/mol
Exact Mass187.11
IUPAC Name4-ethyl-N-methylpiperazine-1-carbothioamide
SMILESCCN1CCN(C(=S)NC)CC1
InChIInChI=1S/C8H17N3S/c1-3-10-4-6-11(7-5-10)8(12)9-2/h3-7H2,1-2H3,(H,9,12)
InChIKeyWLLYKIKRCLUZGI-UHFFFAOYSA-N
XLogP0.13
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 50.13
H-Bond Donors ≤ 51
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 4-ethyl-N-methylpiperazine-1-carbothioamide?
The IUPAC name of 4-ethyl-N-methylpiperazine-1-carbothioamide (CID 859011) is 4-ethyl-N-methylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-ethyl-N-methylpiperazine-1-carbothioamide?
The canonical SMILES for 4-ethyl-N-methylpiperazine-1-carbothioamide is CCN1CCN(C(=S)NC)CC1.
What is the InChIKey of 4-ethyl-N-methylpiperazine-1-carbothioamide?
The InChIKey is WLLYKIKRCLUZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3S/c1-3-10-4-6-11(7-5-10)8(12)9-2/h3-7H2,1-2H3,(H,9,12).
What are the key properties of 4-ethyl-N-methylpiperazine-1-carbothioamide?
4-ethyl-N-methylpiperazine-1-carbothioamide has a molecular weight of 187.31 g/mol, XLogP of 0.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-methylpiperazine-1-carbothioamide is sourced from PubChem (CID 859011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).