2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethanethioamide

C13H17N7S — CID 63337234

IUPAC2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(c2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C13H17N7S/c14-12(21)10-18-6-8-19(9-7-18)13-15-16-17-20(13)11-4-2-1-3-5-11/h1-5H,6-10H2,(H2,14,21)
InChIKeyPYSBGNRYYJVVLZ-UHFFFAOYSA-N
MW303.39 g/mol
LogP0.07
Rot. Bonds4

About 2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethanethioamide

2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethanethioamide (PubChem CID 63337234) has the molecular formula C13H17N7S and a molecular weight of 303.39 g/mol. Its IUPAC name is 2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethanethioamide
PubChem CID63337234
Molecular FormulaC13H17N7S
Molecular Weight303.39 g/mol
Exact Mass303.13
IUPAC Name2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(c2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C13H17N7S/c14-12(21)10-18-6-8-19(9-7-18)13-15-16-17-20(13)11-4-2-1-3-5-11/h1-5H,6-10H2,(H2,14,21)
InChIKeyPYSBGNRYYJVVLZ-UHFFFAOYSA-N
XLogP0.07
TPSA76.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propan-2-ol
CID 133499657
N-benzyl-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetamide
CID 26041068
2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 51119848
2-[4-(1-phenyltetrazol-5-yl)-1,4-diazepan-1-yl]ethanol
CID 63309679
2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 55601224
N-(4-tert-butylphenyl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetamide
CID 33451759
N-(3-fluorophenyl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetamide
CID 9338225
N-(4-methylsulfonylphenyl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetamide
CID 55601214
1-(4-methylsulfonylpiperazin-1-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethanone
CID 55601179
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetamide
CID 55628324
1-cyclopropyl-4-(1-phenyltetrazol-5-yl)piperazine
CID 47453668
1-pentan-3-yl-4-(1-phenyltetrazol-5-yl)piperazine
CID 50965439

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethanethioamide?
The IUPAC name of 2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethanethioamide (CID 63337234) is 2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethanethioamide?
The canonical SMILES for 2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethanethioamide is NC(=S)CN1CCN(c2nnnn2-c2ccccc2)CC1.
What is the InChIKey of 2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethanethioamide?
The InChIKey is PYSBGNRYYJVVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N7S/c14-12(21)10-18-6-8-19(9-7-18)13-15-16-17-20(13)11-4-2-1-3-5-11/h1-5H,6-10H2,(H2,14,21).
What are the key properties of 2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethanethioamide?
2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethanethioamide has a molecular weight of 303.39 g/mol, XLogP of 0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethanethioamide is sourced from PubChem (CID 63337234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).