4-isocyano-4-phenylpiperidine-1-carbodithioic acid

C13H14N2S2 — CID 140721764

IUPAC4-isocyano-4-phenylpiperidine-1-carbodithioic acid
SMILES[C-]#[N+]C1(c2ccccc2)CCN(C(=S)S)CC1
InChIInChI=1S/C13H14N2S2/c1-14-13(11-5-3-2-4-6-11)7-9-15(10-8-13)12(16)17/h2-6H,7-10H2,(H,16,17)
InChIKeyPBOFOFUVFRNRJH-UHFFFAOYSA-N
MW262.40 g/mol
LogP3.11
Rot. Bonds1

About 4-isocyano-4-phenylpiperidine-1-carbodithioic acid

4-isocyano-4-phenylpiperidine-1-carbodithioic acid (PubChem CID 140721764) has the molecular formula C13H14N2S2 and a molecular weight of 262.40 g/mol. Its IUPAC name is 4-isocyano-4-phenylpiperidine-1-carbodithioic acid.

Molecular Properties

Compound Name4-isocyano-4-phenylpiperidine-1-carbodithioic acid
PubChem CID140721764
Molecular FormulaC13H14N2S2
Molecular Weight262.40 g/mol
Exact Mass262.06
IUPAC Name4-isocyano-4-phenylpiperidine-1-carbodithioic acid
SMILES[C-]#[N+]C1(c2ccccc2)CCN(C(=S)S)CC1
InChIInChI=1S/C13H14N2S2/c1-14-13(11-5-3-2-4-6-11)7-9-15(10-8-13)12(16)17/h2-6H,7-10H2,(H,16,17)
InChIKeyPBOFOFUVFRNRJH-UHFFFAOYSA-N
XLogP3.11
TPSA7.60 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-4-isocyano-4-phenylpiperidine
CID 20812471
4-isocyano-4-phenylpiperidin-1-ium
CID 21357396
3-[3-(4-isocyano-4-phenylpiperidin-1-yl)propyl]-5,5-diphenylimidazolidine-2,4-dione
CID 22960997
1-benzoyl-4-phenylpiperidine-4-carboxylic acid
CID 22240952
[5-fluoro-4-(4-isocyano-4-phenylpiperidin-1-yl)-3-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 167408421
1-(4-methoxy-4-phenylpiperidin-1-yl)ethanone
CID 126758606
3-[3-(4-isocyano-4-phenylpiperidin-1-yl)propyl]-5-methyl-5-phenylimidazolidine-2,4-dione;hydrochloride
CID 158461626
(3S,4R)-1-[4-(4-fluorophenyl)-4-isocyanocyclohexyl]-3-methyl-4-phenylpiperidine-4-carboxylic acid
CID 140945186
4-methyl-4-phenyl-1-prop-1-en-2-ylpiperidine
CID 145156044
(3S,4S)-3,4-dihydroxy-4-phenylpiperidine-1-carboxylic acid
CID 67332578
4-[6-chloro-4-(4-isocyano-4-phenylpiperidin-1-yl)quinoline-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
CID 158879159
1-[2-(4-methoxy-4-phenylpiperidin-1-yl)-2-oxoethyl]-5-methylpyrrolidin-2-one
CID 72861394

Frequently Asked Questions

What is the IUPAC name of 4-isocyano-4-phenylpiperidine-1-carbodithioic acid?
The IUPAC name of 4-isocyano-4-phenylpiperidine-1-carbodithioic acid (CID 140721764) is 4-isocyano-4-phenylpiperidine-1-carbodithioic acid.
What is the SMILES notation for 4-isocyano-4-phenylpiperidine-1-carbodithioic acid?
The canonical SMILES for 4-isocyano-4-phenylpiperidine-1-carbodithioic acid is [C-]#[N+]C1(c2ccccc2)CCN(C(=S)S)CC1.
What is the InChIKey of 4-isocyano-4-phenylpiperidine-1-carbodithioic acid?
The InChIKey is PBOFOFUVFRNRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2S2/c1-14-13(11-5-3-2-4-6-11)7-9-15(10-8-13)12(16)17/h2-6H,7-10H2,(H,16,17).
What are the key properties of 4-isocyano-4-phenylpiperidine-1-carbodithioic acid?
4-isocyano-4-phenylpiperidine-1-carbodithioic acid has a molecular weight of 262.40 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-4-phenylpiperidine-1-carbodithioic acid is sourced from PubChem (CID 140721764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).