1-[3-(4-phenylpiperazin-1-yl)propyl]-2H-tetrazole-5-thione

C14H20N6S — CID 12802958

IUPAC1-[3-(4-phenylpiperazin-1-yl)propyl]-2H-tetrazole-5-thione
SMILESS=c1nn[nH]n1CCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C14H20N6S/c21-14-15-16-17-20(14)8-4-7-18-9-11-19(12-10-18)13-5-2-1-3-6-13/h1-3,5-6H,4,7-12H2,(H,15,17,21)
InChIKeyJYLKGXPOIKFTPF-UHFFFAOYSA-N
MW304.42 g/mol
LogP1.55
Rot. Bonds5

About 1-[3-(4-phenylpiperazin-1-yl)propyl]-2H-tetrazole-5-thione

1-[3-(4-phenylpiperazin-1-yl)propyl]-2H-tetrazole-5-thione (PubChem CID 12802958) has the molecular formula C14H20N6S and a molecular weight of 304.42 g/mol. Its IUPAC name is 1-[3-(4-phenylpiperazin-1-yl)propyl]-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-[3-(4-phenylpiperazin-1-yl)propyl]-2H-tetrazole-5-thione
PubChem CID12802958
Molecular FormulaC14H20N6S
Molecular Weight304.42 g/mol
Exact Mass304.15
IUPAC Name1-[3-(4-phenylpiperazin-1-yl)propyl]-2H-tetrazole-5-thione
SMILESS=c1nn[nH]n1CCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C14H20N6S/c21-14-15-16-17-20(14)8-4-7-18-9-11-19(12-10-18)13-5-2-1-3-6-13/h1-3,5-6H,4,7-12H2,(H,15,17,21)
InChIKeyJYLKGXPOIKFTPF-UHFFFAOYSA-N
XLogP1.55
TPSA52.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 51.55
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 1-[3-(4-phenylpiperazin-1-yl)propyl]-2H-tetrazole-5-thione?
The IUPAC name of 1-[3-(4-phenylpiperazin-1-yl)propyl]-2H-tetrazole-5-thione (CID 12802958) is 1-[3-(4-phenylpiperazin-1-yl)propyl]-2H-tetrazole-5-thione.
What is the SMILES notation for 1-[3-(4-phenylpiperazin-1-yl)propyl]-2H-tetrazole-5-thione?
The canonical SMILES for 1-[3-(4-phenylpiperazin-1-yl)propyl]-2H-tetrazole-5-thione is S=c1nn[nH]n1CCCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-[3-(4-phenylpiperazin-1-yl)propyl]-2H-tetrazole-5-thione?
The InChIKey is JYLKGXPOIKFTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6S/c21-14-15-16-17-20(14)8-4-7-18-9-11-19(12-10-18)13-5-2-1-3-6-13/h1-3,5-6H,4,7-12H2,(H,15,17,21).
What are the key properties of 1-[3-(4-phenylpiperazin-1-yl)propyl]-2H-tetrazole-5-thione?
1-[3-(4-phenylpiperazin-1-yl)propyl]-2H-tetrazole-5-thione has a molecular weight of 304.42 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-phenylpiperazin-1-yl)propyl]-2H-tetrazole-5-thione is sourced from PubChem (CID 12802958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).