4-benzylpiperazine-1-carbothioamide;2-(4-benzylpiperazin-1-yl)-1,3-thiazol-4-one

C26H34N6OS2 — CID 157274607

IUPAC4-benzylpiperazine-1-carbothioamide;2-(4-benzylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESNC(=S)N1CCN(Cc2ccccc2)CC1.O=C1CSC(N2CCN(Cc3ccccc3)CC2)=N1
InChIInChI=1S/C14H17N3OS.C12H17N3S/c18-13-11-19-14(15-13)17-8-6-16(7-9-17)10-12-4-2-1-3-5-12;13-12(16)15-8-6-14(7-9-15)10-11-4-2-1-3-5-11/h1-5H,6-11H2;1-5H,6-10H2,(H2,13,16)
InChIKeyAYYGSZXPLGGSKR-UHFFFAOYSA-N
MW510.73 g/mol
LogP2.48
Rot. Bonds4

About 4-benzylpiperazine-1-carbothioamide;2-(4-benzylpiperazin-1-yl)-1,3-thiazol-4-one

4-benzylpiperazine-1-carbothioamide;2-(4-benzylpiperazin-1-yl)-1,3-thiazol-4-one (PubChem CID 157274607) has the molecular formula C26H34N6OS2 and a molecular weight of 510.73 g/mol. Its IUPAC name is 4-benzylpiperazine-1-carbothioamide;2-(4-benzylpiperazin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name4-benzylpiperazine-1-carbothioamide;2-(4-benzylpiperazin-1-yl)-1,3-thiazol-4-one
PubChem CID157274607
Molecular FormulaC26H34N6OS2
Molecular Weight510.73 g/mol
Exact Mass510.22
IUPAC Name4-benzylpiperazine-1-carbothioamide;2-(4-benzylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESNC(=S)N1CCN(Cc2ccccc2)CC1.O=C1CSC(N2CCN(Cc3ccccc3)CC2)=N1
InChIInChI=1S/C14H17N3OS.C12H17N3S/c18-13-11-19-14(15-13)17-8-6-16(7-9-17)10-12-4-2-1-3-5-12;13-12(16)15-8-6-14(7-9-15)10-11-4-2-1-3-5-11/h1-5H,6-11H2;1-5H,6-10H2,(H2,13,16)
InChIKeyAYYGSZXPLGGSKR-UHFFFAOYSA-N
XLogP2.48
TPSA68.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.73
LogP ≤ 52.48
H-Bond Donors ≤ 51
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 4-benzylpiperazine-1-carbothioamide;2-(4-benzylpiperazin-1-yl)-1,3-thiazol-4-one?
The IUPAC name of 4-benzylpiperazine-1-carbothioamide;2-(4-benzylpiperazin-1-yl)-1,3-thiazol-4-one (CID 157274607) is 4-benzylpiperazine-1-carbothioamide;2-(4-benzylpiperazin-1-yl)-1,3-thiazol-4-one.
What is the SMILES notation for 4-benzylpiperazine-1-carbothioamide;2-(4-benzylpiperazin-1-yl)-1,3-thiazol-4-one?
The canonical SMILES for 4-benzylpiperazine-1-carbothioamide;2-(4-benzylpiperazin-1-yl)-1,3-thiazol-4-one is NC(=S)N1CCN(Cc2ccccc2)CC1.O=C1CSC(N2CCN(Cc3ccccc3)CC2)=N1.
What is the InChIKey of 4-benzylpiperazine-1-carbothioamide;2-(4-benzylpiperazin-1-yl)-1,3-thiazol-4-one?
The InChIKey is AYYGSZXPLGGSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS.C12H17N3S/c18-13-11-19-14(15-13)17-8-6-16(7-9-17)10-12-4-2-1-3-5-12;13-12(16)15-8-6-14(7-9-15)10-11-4-2-1-3-5-11/h1-5H,6-11H2;1-5H,6-10H2,(H2,13,16).
What are the key properties of 4-benzylpiperazine-1-carbothioamide;2-(4-benzylpiperazin-1-yl)-1,3-thiazol-4-one?
4-benzylpiperazine-1-carbothioamide;2-(4-benzylpiperazin-1-yl)-1,3-thiazol-4-one has a molecular weight of 510.73 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylpiperazine-1-carbothioamide;2-(4-benzylpiperazin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 157274607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).