3-(tert-butylsulfanylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-5-carbonitrile

C18H25N3S — CID 167048203

IUPAC3-(tert-butylsulfanylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-5-carbonitrile
SMILESCC(C)(C)SNC1c2cc(C#N)ccc2CC12CCNCC2
InChIInChI=1S/C18H25N3S/c1-17(2,3)22-21-16-15-10-13(12-19)4-5-14(15)11-18(16)6-8-20-9-7-18/h4-5,10,16,20-21H,6-9,11H2,1-3H3
InChIKeyHUEMXUGCIFDQKP-UHFFFAOYSA-N
MW315.49 g/mol
LogP3.56
Rot. Bonds2

About 3-(tert-butylsulfanylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-5-carbonitrile

3-(tert-butylsulfanylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-5-carbonitrile (PubChem CID 167048203) has the molecular formula C18H25N3S and a molecular weight of 315.49 g/mol. Its IUPAC name is 3-(tert-butylsulfanylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-5-carbonitrile.

Molecular Properties

Compound Name3-(tert-butylsulfanylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-5-carbonitrile
PubChem CID167048203
Molecular FormulaC18H25N3S
Molecular Weight315.49 g/mol
Exact Mass315.18
IUPAC Name3-(tert-butylsulfanylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-5-carbonitrile
SMILESCC(C)(C)SNC1c2cc(C#N)ccc2CC12CCNCC2
InChIInChI=1S/C18H25N3S/c1-17(2,3)22-21-16-15-10-13(12-19)4-5-14(15)11-18(16)6-8-20-9-7-18/h4-5,10,16,20-21H,6-9,11H2,1-3H3
InChIKeyHUEMXUGCIFDQKP-UHFFFAOYSA-N
XLogP3.56
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.49
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(tert-butylsulfanylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl-[(5-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl)amino]-oxidosulfanium
CID 175713134
methyl 3-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynoate
CID 171454761
[[(1S)-1'-(bromomethyl)-6-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-tert-butyl-oxidosulfanium
CID 175094156
(R)-N-[(1S)-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
CID 164743854
tert-butyl (1S)-1-(tert-butylsulfinylamino)-6-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 142433818
(R)-N-[(1S)-6-(2-methoxyethylsulfanyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
CID 171454740
[(1S)-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamic acid
CID 139512164
3-hydroxy-2,2-dimethyl-1,3-dihydroindene-5-carbonitrile
CID 67081826
6-bromospiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
CID 175083255
3-bromo-4-[(4-methylpiperidin-4-yl)methylamino]benzonitrile
CID 113400664
(2S,3S)-2-formyl-2,3-dimethyl-1,3-dihydroindene-5-carbonitrile
CID 143493984
3-methyl-2,3-dihydro-1H-isoindole-5-carbonitrile
CID 83980258

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylsulfanylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-5-carbonitrile?
The IUPAC name of 3-(tert-butylsulfanylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-5-carbonitrile (CID 167048203) is 3-(tert-butylsulfanylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-5-carbonitrile.
What is the SMILES notation for 3-(tert-butylsulfanylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-5-carbonitrile?
The canonical SMILES for 3-(tert-butylsulfanylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-5-carbonitrile is CC(C)(C)SNC1c2cc(C#N)ccc2CC12CCNCC2.
What is the InChIKey of 3-(tert-butylsulfanylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-5-carbonitrile?
The InChIKey is HUEMXUGCIFDQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3S/c1-17(2,3)22-21-16-15-10-13(12-19)4-5-14(15)11-18(16)6-8-20-9-7-18/h4-5,10,16,20-21H,6-9,11H2,1-3H3.
What are the key properties of 3-(tert-butylsulfanylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-5-carbonitrile?
3-(tert-butylsulfanylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-5-carbonitrile has a molecular weight of 315.49 g/mol, XLogP of 3.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylsulfanylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-5-carbonitrile is sourced from PubChem (CID 167048203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).