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'}

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Related Compounds

8-[(3R,5S)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]tetrazolo[1,5-a]pyrazine
CID 138020221
2-Methyl-1-{[1,2,4]triazolo[4,3-a]pyrazin-8-yl}piperazine
CID 64368796
3-(2-Ethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
CID 134299779
3-(2-Methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
CID 138684265
3-[(2R)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
CID 139295488
3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
CID 139295575
3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
CID 139295583
3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
CID 139295780
3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine;sulfane
CID 157839361
3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine;sulfane
CID 158013937
2-N-[(2S)-pentan-2-yl]-7-N-piperidin-4-ylimidazo[2,1-f][1,2,4]triazine-2,4,7-triamine
CID 167097417
N-methyl-1-(tetrazolo[1,5-a]pyrazin-5-yl)piperidin-3-amine
CID 55086446

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).