S-(1-phenyltetrazol-5-yl) piperidine-1-carbothioate

C13H15N5OS — CID 22964966

IUPACS-(1-phenyltetrazol-5-yl) piperidine-1-carbothioate
SMILESO=C(Sc1nnnn1-c1ccccc1)N1CCCCC1
InChIInChI=1S/C13H15N5OS/c19-13(17-9-5-2-6-10-17)20-12-14-15-16-18(12)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2
InChIKeyXLBTYTBZHBZDKC-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.36
Rot. Bonds2

About S-(1-phenyltetrazol-5-yl) piperidine-1-carbothioate

S-(1-phenyltetrazol-5-yl) piperidine-1-carbothioate (PubChem CID 22964966) has the molecular formula C13H15N5OS and a molecular weight of 289.36 g/mol. Its IUPAC name is S-(1-phenyltetrazol-5-yl) piperidine-1-carbothioate.

Molecular Properties

Compound NameS-(1-phenyltetrazol-5-yl) piperidine-1-carbothioate
PubChem CID22964966
Molecular FormulaC13H15N5OS
Molecular Weight289.36 g/mol
Exact Mass289.10
IUPAC NameS-(1-phenyltetrazol-5-yl) piperidine-1-carbothioate
SMILESO=C(Sc1nnnn1-c1ccccc1)N1CCCCC1
InChIInChI=1S/C13H15N5OS/c19-13(17-9-5-2-6-10-17)20-12-14-15-16-18(12)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2
InChIKeyXLBTYTBZHBZDKC-UHFFFAOYSA-N
XLogP2.36
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(1-phenyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7465434
carbonic acid;(1-phenyltetrazol-5-yl)sulfanylmethanethioic S-acid
CID 159162962
(E)-4-hydroxy-3-(1-phenyltetrazol-5-yl)sulfanylpent-3-en-2-one
CID 6927307
S-(1-phenyltetrazol-5-yl) 2-(1-phenyltetrazol-5-yl)sulfanylethanethioate
CID 3359421
4-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid
CID 163795878
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 7474216
(1-phenyltetrazol-5-yl)sulfanylcarbamic acid
CID 19435783
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-piperidin-1-ylethanone
CID 817369
1-(azepan-1-yl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone
CID 3996030
1-(azepan-1-yl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-2-ol
CID 70682154
S-(1-phenyltetrazol-5-yl)thiohydroxylamine
CID 170760951
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2621300

Frequently Asked Questions

What is the IUPAC name of S-(1-phenyltetrazol-5-yl) piperidine-1-carbothioate?
The IUPAC name of S-(1-phenyltetrazol-5-yl) piperidine-1-carbothioate (CID 22964966) is S-(1-phenyltetrazol-5-yl) piperidine-1-carbothioate.
What is the SMILES notation for S-(1-phenyltetrazol-5-yl) piperidine-1-carbothioate?
The canonical SMILES for S-(1-phenyltetrazol-5-yl) piperidine-1-carbothioate is O=C(Sc1nnnn1-c1ccccc1)N1CCCCC1.
What is the InChIKey of S-(1-phenyltetrazol-5-yl) piperidine-1-carbothioate?
The InChIKey is XLBTYTBZHBZDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5OS/c19-13(17-9-5-2-6-10-17)20-12-14-15-16-18(12)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2.
What are the key properties of S-(1-phenyltetrazol-5-yl) piperidine-1-carbothioate?
S-(1-phenyltetrazol-5-yl) piperidine-1-carbothioate has a molecular weight of 289.36 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1-phenyltetrazol-5-yl) piperidine-1-carbothioate is sourced from PubChem (CID 22964966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).