[3-(piperidine-1-carbothioyl)phenyl] naphthalene-1-carboxylate

C23H21NO2S — CID 1002973

IUPAC[3-(piperidine-1-carbothioyl)phenyl] naphthalene-1-carboxylate
SMILESO=C(Oc1cccc(C(=S)N2CCCCC2)c1)c1cccc2ccccc12
InChIInChI=1S/C23H21NO2S/c25-23(21-13-7-9-17-8-2-3-12-20(17)21)26-19-11-6-10-18(16-19)22(27)24-14-4-1-5-15-24/h2-3,6-13,16H,1,4-5,14-15H2
InChIKeyDYYAVYWWIQHSLX-UHFFFAOYSA-N
MW375.49 g/mol
LogP5.22
Rot. Bonds3

About [3-(piperidine-1-carbothioyl)phenyl] naphthalene-1-carboxylate

[3-(piperidine-1-carbothioyl)phenyl] naphthalene-1-carboxylate (PubChem CID 1002973) has the molecular formula C23H21NO2S and a molecular weight of 375.49 g/mol. Its IUPAC name is [3-(piperidine-1-carbothioyl)phenyl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[3-(piperidine-1-carbothioyl)phenyl] naphthalene-1-carboxylate
PubChem CID1002973
Molecular FormulaC23H21NO2S
Molecular Weight375.49 g/mol
Exact Mass375.13
IUPAC Name[3-(piperidine-1-carbothioyl)phenyl] naphthalene-1-carboxylate
SMILESO=C(Oc1cccc(C(=S)N2CCCCC2)c1)c1cccc2ccccc12
InChIInChI=1S/C23H21NO2S/c25-23(21-13-7-9-17-8-2-3-12-20(17)21)26-19-11-6-10-18(16-19)22(27)24-14-4-1-5-15-24/h2-3,6-13,16H,1,4-5,14-15H2
InChIKeyDYYAVYWWIQHSLX-UHFFFAOYSA-N
XLogP5.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.49
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(morpholine-4-carbothioyl)phenyl] naphthalene-1-carboxylate
CID 1123790
diphenyl naphthalene-1,6-dicarboxylate
CID 66591582
[2,6-dimethoxy-4-(piperidine-1-carbothioyl)phenyl] 2-chlorobenzoate
CID 1127197
2-(naphthalene-1-carbonyloxy)benzoic acid
CID 54147008
[3-(4-hydroxybutyl)phenyl] naphthalene-1-carboxylate
CID 174851638
[3-(morpholine-4-carbothioyl)phenyl] 4-methylbenzoate
CID 799900
(8-benzoyloxynaphthalen-1-yl) naphthalene-1-carboxylate
CID 175286070
phenyl 4-[1-(naphthalene-1-carbonyl)piperidine-3-carbonyl]piperazine-1-carboxylate
CID 154858593
[1-(3-methylbenzoyl)piperidin-3-yl]-naphthalen-1-ylmethanone
CID 45202126
[8-(piperidine-1-carbonyloxy)naphthalen-2-yl] piperidine-1-carboxylate
CID 23766816
(2,4,6-tribromophenyl) naphthalene-1-carboxylate
CID 4586991
[4-(naphthalen-1-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanethione
CID 1229325

Frequently Asked Questions

What is the IUPAC name of [3-(piperidine-1-carbothioyl)phenyl] naphthalene-1-carboxylate?
The IUPAC name of [3-(piperidine-1-carbothioyl)phenyl] naphthalene-1-carboxylate (CID 1002973) is [3-(piperidine-1-carbothioyl)phenyl] naphthalene-1-carboxylate.
What is the SMILES notation for [3-(piperidine-1-carbothioyl)phenyl] naphthalene-1-carboxylate?
The canonical SMILES for [3-(piperidine-1-carbothioyl)phenyl] naphthalene-1-carboxylate is O=C(Oc1cccc(C(=S)N2CCCCC2)c1)c1cccc2ccccc12.
What is the InChIKey of [3-(piperidine-1-carbothioyl)phenyl] naphthalene-1-carboxylate?
The InChIKey is DYYAVYWWIQHSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO2S/c25-23(21-13-7-9-17-8-2-3-12-20(17)21)26-19-11-6-10-18(16-19)22(27)24-14-4-1-5-15-24/h2-3,6-13,16H,1,4-5,14-15H2.
What are the key properties of [3-(piperidine-1-carbothioyl)phenyl] naphthalene-1-carboxylate?
[3-(piperidine-1-carbothioyl)phenyl] naphthalene-1-carboxylate has a molecular weight of 375.49 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(piperidine-1-carbothioyl)phenyl] naphthalene-1-carboxylate is sourced from PubChem (CID 1002973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).