6-phenylpiperidine-2-carbothialdehyde

C12H15NS — CID 174443959

IUPAC6-phenylpiperidine-2-carbothialdehyde
SMILESS=CC1CCCC(c2ccccc2)N1
InChIInChI=1S/C12H15NS/c14-9-11-7-4-8-12(13-11)10-5-2-1-3-6-10/h1-3,5-6,9,11-13H,4,7-8H2
InChIKeyDZKLRYISQKDULH-UHFFFAOYSA-N
MW205.33 g/mol
LogP2.87
Rot. Bonds2

About 6-phenylpiperidine-2-carbothialdehyde

6-phenylpiperidine-2-carbothialdehyde (PubChem CID 174443959) has the molecular formula C12H15NS and a molecular weight of 205.33 g/mol. Its IUPAC name is 6-phenylpiperidine-2-carbothialdehyde.

Molecular Properties

Compound Name6-phenylpiperidine-2-carbothialdehyde
PubChem CID174443959
Molecular FormulaC12H15NS
Molecular Weight205.33 g/mol
Exact Mass205.09
IUPAC Name6-phenylpiperidine-2-carbothialdehyde
SMILESS=CC1CCCC(c2ccccc2)N1
InChIInChI=1S/C12H15NS/c14-9-11-7-4-8-12(13-11)10-5-2-1-3-6-10/h1-3,5-6,9,11-13H,4,7-8H2
InChIKeyDZKLRYISQKDULH-UHFFFAOYSA-N
XLogP2.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-phenylpiperidine-2-carbothialdehyde?
The IUPAC name of 6-phenylpiperidine-2-carbothialdehyde (CID 174443959) is 6-phenylpiperidine-2-carbothialdehyde.
What is the SMILES notation for 6-phenylpiperidine-2-carbothialdehyde?
The canonical SMILES for 6-phenylpiperidine-2-carbothialdehyde is S=CC1CCCC(c2ccccc2)N1.
What is the InChIKey of 6-phenylpiperidine-2-carbothialdehyde?
The InChIKey is DZKLRYISQKDULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NS/c14-9-11-7-4-8-12(13-11)10-5-2-1-3-6-10/h1-3,5-6,9,11-13H,4,7-8H2.
What are the key properties of 6-phenylpiperidine-2-carbothialdehyde?
6-phenylpiperidine-2-carbothialdehyde has a molecular weight of 205.33 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenylpiperidine-2-carbothialdehyde is sourced from PubChem (CID 174443959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).