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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Related Compounds

1-(3-phenoxypropyl)-4-phenylpiperazine;hydrochloride
CID 53329616
3-(4-phenylpiperazin-1-yl)propylcarbamodithioic acid
CID 88699307
1-phenyl-3-[3-(4-phenylpiperazin-1-yl)propyl]imidazolidin-2-one;hydrochloride
CID 19102619
4-[2-(4-phenylpiperazin-1-yl)ethyl]thiomorpholine
CID 91828439
4-[3-(4-phenylpiperazin-1-yl)propyl]benzene-1,2-diamine
CID 11001412
3-[3-(4-phenylpiperazin-1-yl)propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
CID 57301073
1-phenyl-4-(3,3,3-trifluoropropyl)piperazine
CID 141293309
3-[3-(4-phenylpiperazin-1-yl)propyl]-[1]benzothiolo[2,3-d]triazole
CID 10547613
4-methyl-2-[3-(4-phenylpiperazin-1-yl)propylsulfanyl]-1H-pyrimidin-6-one
CID 135985971
6-[3-(4-phenylpiperazin-1-yl)propyl]-1,4-dihydroquinoxaline-2,3-dione
CID 11089822
1-[3-[5-(4-fluorophenyl)-1-phenylpyrazol-3-yl]propyl]-4-phenylpiperazine
CID 25064222
3-(4-phenylpiperazin-1-yl)propyl sulfite
CID 174503214

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).