ethane;4-methylpiperazine-1-carbothioamide

C8H19N3S — CID 90825025

IUPACethane;4-methylpiperazine-1-carbothioamide
SMILESCC.CN1CCN(C(N)=S)CC1
InChIInChI=1S/C6H13N3S.C2H6/c1-8-2-4-9(5-3-8)6(7)10;1-2/h2-5H2,1H3,(H2,7,10);1-2H3
InChIKeyZCEJDXZWBDNIJV-UHFFFAOYSA-N
MW189.33 g/mol
LogP0.50
Rot. Bonds

About ethane;4-methylpiperazine-1-carbothioamide

ethane;4-methylpiperazine-1-carbothioamide (PubChem CID 90825025) has the molecular formula C8H19N3S and a molecular weight of 189.33 g/mol. Its IUPAC name is ethane;4-methylpiperazine-1-carbothioamide.

Molecular Properties

Compound Nameethane;4-methylpiperazine-1-carbothioamide
PubChem CID90825025
Molecular FormulaC8H19N3S
Molecular Weight189.33 g/mol
Exact Mass189.13
IUPAC Nameethane;4-methylpiperazine-1-carbothioamide
SMILESCC.CN1CCN(C(N)=S)CC1
InChIInChI=1S/C6H13N3S.C2H6/c1-8-2-4-9(5-3-8)6(7)10;1-2/h2-5H2,1H3,(H2,7,10);1-2H3
InChIKeyZCEJDXZWBDNIJV-UHFFFAOYSA-N
XLogP0.50
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.33
LogP ≤ 50.50
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 ethane;4-methylpiperazine-1-carbothioamide?
The IUPAC name of ethane;4-methylpiperazine-1-carbothioamide (CID 90825025) is ethane;4-methylpiperazine-1-carbothioamide.
What is the SMILES notation for ethane;4-methylpiperazine-1-carbothioamide?
The canonical SMILES for ethane;4-methylpiperazine-1-carbothioamide is CC.CN1CCN(C(N)=S)CC1.
What is the InChIKey of ethane;4-methylpiperazine-1-carbothioamide?
The InChIKey is ZCEJDXZWBDNIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3S.C2H6/c1-8-2-4-9(5-3-8)6(7)10;1-2/h2-5H2,1H3,(H2,7,10);1-2H3.
What are the key properties of ethane;4-methylpiperazine-1-carbothioamide?
ethane;4-methylpiperazine-1-carbothioamide has a molecular weight of 189.33 g/mol, XLogP of 0.50, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methylpiperazine-1-carbothioamide is sourced from PubChem (CID 90825025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).