1-(4-methylphenyl)-2-thia-1,3-diazaspiro[4.5]decane

C14H20N2S — CID 91034064

IUPAC1-(4-methylphenyl)-2-thia-1,3-diazaspiro[4.5]decane
SMILESCc1ccc(N2SNCC23CCCCC3)cc1
InChIInChI=1S/C14H20N2S/c1-12-5-7-13(8-6-12)16-14(11-15-17-16)9-3-2-4-10-14/h5-8,15H,2-4,9-11H2,1H3
InChIKeyRSNVBJGGXMEILO-UHFFFAOYSA-N
MW248.39 g/mol
LogP3.67
Rot. Bonds1

About 1-(4-methylphenyl)-2-thia-1,3-diazaspiro[4.5]decane

1-(4-methylphenyl)-2-thia-1,3-diazaspiro[4.5]decane (PubChem CID 91034064) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-thia-1,3-diazaspiro[4.5]decane.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-thia-1,3-diazaspiro[4.5]decane
PubChem CID91034064
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name1-(4-methylphenyl)-2-thia-1,3-diazaspiro[4.5]decane
SMILESCc1ccc(N2SNCC23CCCCC3)cc1
InChIInChI=1S/C14H20N2S/c1-12-5-7-13(8-6-12)16-14(11-15-17-16)9-3-2-4-10-14/h5-8,15H,2-4,9-11H2,1H3
InChIKeyRSNVBJGGXMEILO-UHFFFAOYSA-N
XLogP3.67
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-(4-methylphenyl)-2,5-diazaspiro[3.5]nonane
CID 166899276
1-(4-methylphenyl)-1,3-diazaspiro[4.5]decane-2,4-dione
CID 56604883
1-(4-methylphenyl)-1,3-diazaspiro[4.4]non-2-en-2-amine
CID 79504947
2,2,6,6-tetramethyl-1-(4-methylphenyl)piperidine
CID 11831278
(3S)-3-methyl-4-(4-methylphenyl)-1-thia-4-azaspiro[4.5]decan-2-one
CID 786885
5,5-dimethyl-1-(4-methylphenyl)imidazolidin-2-one
CID 58845406
1-(4-methylphenyl)cyclopentan-1-amine;hydrochloride
CID 45380293
1,7-diazaspiro[4.4]nonan-1-yl-(4-methylphenyl)methanone
CID 121451704
1-(4-methylphenyl)-9-thia-1,3-diazaspiro[4.5]dec-2-en-2-amine
CID 79505097
(1S,6S)-1,6-bis(4-methylphenyl)bicyclo[4.2.0]octane
CID 15247724
ethane;1-methyl-4-[1-(4-methylphenyl)cyclopentyl]benzene
CID 123671518
2-methyl-7-(4-methylphenyl)-2,7-diazaspiro[3.5]nonane
CID 163257013

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-thia-1,3-diazaspiro[4.5]decane?
The IUPAC name of 1-(4-methylphenyl)-2-thia-1,3-diazaspiro[4.5]decane (CID 91034064) is 1-(4-methylphenyl)-2-thia-1,3-diazaspiro[4.5]decane.
What is the SMILES notation for 1-(4-methylphenyl)-2-thia-1,3-diazaspiro[4.5]decane?
The canonical SMILES for 1-(4-methylphenyl)-2-thia-1,3-diazaspiro[4.5]decane is Cc1ccc(N2SNCC23CCCCC3)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-thia-1,3-diazaspiro[4.5]decane?
The InChIKey is RSNVBJGGXMEILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c1-12-5-7-13(8-6-12)16-14(11-15-17-16)9-3-2-4-10-14/h5-8,15H,2-4,9-11H2,1H3.
What are the key properties of 1-(4-methylphenyl)-2-thia-1,3-diazaspiro[4.5]decane?
1-(4-methylphenyl)-2-thia-1,3-diazaspiro[4.5]decane has a molecular weight of 248.39 g/mol, XLogP of 3.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-thia-1,3-diazaspiro[4.5]decane is sourced from PubChem (CID 91034064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).