2-[4-(tetrazolo[1,5-a]pyrazin-5-yl)piperazin-1-yl]butanethioamide

C12H18N8S — CID 63342412

IUPAC2-[4-(tetrazolo[1,5-a]pyrazin-5-yl)piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(c2cncc3nnnn23)CC1
InChIInChI=1S/C12H18N8S/c1-2-9(12(13)21)18-3-5-19(6-4-18)11-8-14-7-10-15-16-17-20(10)11/h7-9H,2-6H2,1H3,(H2,13,21)
InChIKeyWNCCEIOBPGGWNV-UHFFFAOYSA-N
MW306.40 g/mol
LogP-0.29
Rot. Bonds4

About 2-[4-(tetrazolo[1,5-a]pyrazin-5-yl)piperazin-1-yl]butanethioamide

2-[4-(tetrazolo[1,5-a]pyrazin-5-yl)piperazin-1-yl]butanethioamide (PubChem CID 63342412) has the molecular formula C12H18N8S and a molecular weight of 306.40 g/mol. Its IUPAC name is 2-[4-(tetrazolo[1,5-a]pyrazin-5-yl)piperazin-1-yl]butanethioamide.

Molecular Properties

Compound Name2-[4-(tetrazolo[1,5-a]pyrazin-5-yl)piperazin-1-yl]butanethioamide
PubChem CID63342412
Molecular FormulaC12H18N8S
Molecular Weight306.40 g/mol
Exact Mass306.14
IUPAC Name2-[4-(tetrazolo[1,5-a]pyrazin-5-yl)piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(c2cncc3nnnn23)CC1
InChIInChI=1S/C12H18N8S/c1-2-9(12(13)21)18-3-5-19(6-4-18)11-8-14-7-10-15-16-17-20(10)11/h7-9H,2-6H2,1H3,(H2,13,21)
InChIKeyWNCCEIOBPGGWNV-UHFFFAOYSA-N
XLogP-0.29
TPSA88.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-(tetrazolo[1,5-a]pyrazin-5-yl)piperazin-1-yl]butanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(tetrazolo[1,5-a]pyrazin-5-yl)piperazin-1-yl]butanethioamide?
The IUPAC name of 2-[4-(tetrazolo[1,5-a]pyrazin-5-yl)piperazin-1-yl]butanethioamide (CID 63342412) is 2-[4-(tetrazolo[1,5-a]pyrazin-5-yl)piperazin-1-yl]butanethioamide.
What is the SMILES notation for 2-[4-(tetrazolo[1,5-a]pyrazin-5-yl)piperazin-1-yl]butanethioamide?
The canonical SMILES for 2-[4-(tetrazolo[1,5-a]pyrazin-5-yl)piperazin-1-yl]butanethioamide is CCC(C(N)=S)N1CCN(c2cncc3nnnn23)CC1.
What is the InChIKey of 2-[4-(tetrazolo[1,5-a]pyrazin-5-yl)piperazin-1-yl]butanethioamide?
The InChIKey is WNCCEIOBPGGWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N8S/c1-2-9(12(13)21)18-3-5-19(6-4-18)11-8-14-7-10-15-16-17-20(10)11/h7-9H,2-6H2,1H3,(H2,13,21).
What are the key properties of 2-[4-(tetrazolo[1,5-a]pyrazin-5-yl)piperazin-1-yl]butanethioamide?
2-[4-(tetrazolo[1,5-a]pyrazin-5-yl)piperazin-1-yl]butanethioamide has a molecular weight of 306.40 g/mol, XLogP of -0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(tetrazolo[1,5-a]pyrazin-5-yl)piperazin-1-yl]butanethioamide is sourced from PubChem (CID 63342412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).