2-[4-(7H-purin-6-yl)piperazin-1-yl]butanethioamide

C13H19N7S — CID 63342163

IUPAC2-[4-(7H-purin-6-yl)piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(c2ncnc3nc[nH]c23)CC1
InChIInChI=1S/C13H19N7S/c1-2-9(11(14)21)19-3-5-20(6-4-19)13-10-12(16-7-15-10)17-8-18-13/h7-9H,2-6H2,1H3,(H2,14,21)(H,15,16,17,18)
InChIKeyVFQBJUIVTWSJHT-UHFFFAOYSA-N
MW305.41 g/mol
LogP0.54
Rot. Bonds4

About 2-[4-(7H-purin-6-yl)piperazin-1-yl]butanethioamide

2-[4-(7H-purin-6-yl)piperazin-1-yl]butanethioamide (PubChem CID 63342163) has the molecular formula C13H19N7S and a molecular weight of 305.41 g/mol. Its IUPAC name is 2-[4-(7H-purin-6-yl)piperazin-1-yl]butanethioamide.

Molecular Properties

Compound Name2-[4-(7H-purin-6-yl)piperazin-1-yl]butanethioamide
PubChem CID63342163
Molecular FormulaC13H19N7S
Molecular Weight305.41 g/mol
Exact Mass305.14
IUPAC Name2-[4-(7H-purin-6-yl)piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(c2ncnc3nc[nH]c23)CC1
InChIInChI=1S/C13H19N7S/c1-2-9(11(14)21)19-3-5-20(6-4-19)13-10-12(16-7-15-10)17-8-18-13/h7-9H,2-6H2,1H3,(H2,14,21)(H,15,16,17,18)
InChIKeyVFQBJUIVTWSJHT-UHFFFAOYSA-N
XLogP0.54
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[4-(7H-purin-6-yl)piperazin-1-yl]butanethioamide?
The IUPAC name of 2-[4-(7H-purin-6-yl)piperazin-1-yl]butanethioamide (CID 63342163) is 2-[4-(7H-purin-6-yl)piperazin-1-yl]butanethioamide.
What is the SMILES notation for 2-[4-(7H-purin-6-yl)piperazin-1-yl]butanethioamide?
The canonical SMILES for 2-[4-(7H-purin-6-yl)piperazin-1-yl]butanethioamide is CCC(C(N)=S)N1CCN(c2ncnc3nc[nH]c23)CC1.
What is the InChIKey of 2-[4-(7H-purin-6-yl)piperazin-1-yl]butanethioamide?
The InChIKey is VFQBJUIVTWSJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7S/c1-2-9(11(14)21)19-3-5-20(6-4-19)13-10-12(16-7-15-10)17-8-18-13/h7-9H,2-6H2,1H3,(H2,14,21)(H,15,16,17,18).
What are the key properties of 2-[4-(7H-purin-6-yl)piperazin-1-yl]butanethioamide?
2-[4-(7H-purin-6-yl)piperazin-1-yl]butanethioamide has a molecular weight of 305.41 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7H-purin-6-yl)piperazin-1-yl]butanethioamide is sourced from PubChem (CID 63342163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).