N-ethyl-4-methylsulfonylpiperazine-1-carbothioamide

C8H17N3O2S2 — CID 19687943

IUPACN-ethyl-4-methylsulfonylpiperazine-1-carbothioamide
SMILESCCNC(=S)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C8H17N3O2S2/c1-3-9-8(14)10-4-6-11(7-5-10)15(2,12)13/h3-7H2,1-2H3,(H,9,14)
InChIKeyPFJFDYDLXRTFFT-UHFFFAOYSA-N
MW251.38 g/mol
LogP-0.54
Rot. Bonds2

About N-ethyl-4-methylsulfonylpiperazine-1-carbothioamide

N-ethyl-4-methylsulfonylpiperazine-1-carbothioamide (PubChem CID 19687943) has the molecular formula C8H17N3O2S2 and a molecular weight of 251.38 g/mol. Its IUPAC name is N-ethyl-4-methylsulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-ethyl-4-methylsulfonylpiperazine-1-carbothioamide
PubChem CID19687943
Molecular FormulaC8H17N3O2S2
Molecular Weight251.38 g/mol
Exact Mass251.08
IUPAC NameN-ethyl-4-methylsulfonylpiperazine-1-carbothioamide
SMILESCCNC(=S)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C8H17N3O2S2/c1-3-9-8(14)10-4-6-11(7-5-10)15(2,12)13/h3-7H2,1-2H3,(H,9,14)
InChIKeyPFJFDYDLXRTFFT-UHFFFAOYSA-N
XLogP-0.54
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.38
LogP ≤ 5-0.54
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 N-ethyl-4-methylsulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-ethyl-4-methylsulfonylpiperazine-1-carbothioamide (CID 19687943) is N-ethyl-4-methylsulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-ethyl-4-methylsulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-ethyl-4-methylsulfonylpiperazine-1-carbothioamide is CCNC(=S)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of N-ethyl-4-methylsulfonylpiperazine-1-carbothioamide?
The InChIKey is PFJFDYDLXRTFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O2S2/c1-3-9-8(14)10-4-6-11(7-5-10)15(2,12)13/h3-7H2,1-2H3,(H,9,14).
What are the key properties of N-ethyl-4-methylsulfonylpiperazine-1-carbothioamide?
N-ethyl-4-methylsulfonylpiperazine-1-carbothioamide has a molecular weight of 251.38 g/mol, XLogP of -0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-methylsulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 19687943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).