2,4-diamino-9-benzyl-3-thia-9-azaspiro[5.5]undeca-1,4-diene-1,5-dicarbonitrile

C18H19N5S — CID 912111

IUPAC2,4-diamino-9-benzyl-3-thia-9-azaspiro[5.5]undeca-1,4-diene-1,5-dicarbonitrile
SMILESN#CC1=C(N)SC(N)=C(C#N)C12CCN(Cc1ccccc1)CC2
InChIInChI=1S/C18H19N5S/c19-10-14-16(21)24-17(22)15(11-20)18(14)6-8-23(9-7-18)12-13-4-2-1-3-5-13/h1-5H,6-9,12,21-22H2
InChIKeyULQODMOXZAFNRW-UHFFFAOYSA-N
MW337.45 g/mol
LogP2.40
Rot. Bonds2

About 2,4-diamino-9-benzyl-3-thia-9-azaspiro[5.5]undeca-1,4-diene-1,5-dicarbonitrile

2,4-diamino-9-benzyl-3-thia-9-azaspiro[5.5]undeca-1,4-diene-1,5-dicarbonitrile (PubChem CID 912111) has the molecular formula C18H19N5S and a molecular weight of 337.45 g/mol. Its IUPAC name is 2,4-diamino-9-benzyl-3-thia-9-azaspiro[5.5]undeca-1,4-diene-1,5-dicarbonitrile.

Molecular Properties

Compound Name2,4-diamino-9-benzyl-3-thia-9-azaspiro[5.5]undeca-1,4-diene-1,5-dicarbonitrile
PubChem CID912111
Molecular FormulaC18H19N5S
Molecular Weight337.45 g/mol
Exact Mass337.14
IUPAC Name2,4-diamino-9-benzyl-3-thia-9-azaspiro[5.5]undeca-1,4-diene-1,5-dicarbonitrile
SMILESN#CC1=C(N)SC(N)=C(C#N)C12CCN(Cc1ccccc1)CC2
InChIInChI=1S/C18H19N5S/c19-10-14-16(21)24-17(22)15(11-20)18(14)6-8-23(9-7-18)12-13-4-2-1-3-5-13/h1-5H,6-9,12,21-22H2
InChIKeyULQODMOXZAFNRW-UHFFFAOYSA-N
XLogP2.40
TPSA102.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 176523583
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1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
2-(1-benzyl-4-methylpiperidin-4-yl)acetonitrile;ethane
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CID 1397908
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CID 21036983
1-benzyl-4-methylpiperidin-4-ol
CID 10845913
4-amino-1-benzyl-2,5-dihydropyrrole-3-carbonitrile
CID 177312185
4-(aminomethyl)-1-benzylpiperidin-4-ol;hydrochloride
CID 122236517
1-[(4-cyanophenyl)methyl]-4-phenylpiperidine-4-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-9-benzyl-3-thia-9-azaspiro[5.5]undeca-1,4-diene-1,5-dicarbonitrile?
The IUPAC name of 2,4-diamino-9-benzyl-3-thia-9-azaspiro[5.5]undeca-1,4-diene-1,5-dicarbonitrile (CID 912111) is 2,4-diamino-9-benzyl-3-thia-9-azaspiro[5.5]undeca-1,4-diene-1,5-dicarbonitrile.
What is the SMILES notation for 2,4-diamino-9-benzyl-3-thia-9-azaspiro[5.5]undeca-1,4-diene-1,5-dicarbonitrile?
The canonical SMILES for 2,4-diamino-9-benzyl-3-thia-9-azaspiro[5.5]undeca-1,4-diene-1,5-dicarbonitrile is N#CC1=C(N)SC(N)=C(C#N)C12CCN(Cc1ccccc1)CC2.
What is the InChIKey of 2,4-diamino-9-benzyl-3-thia-9-azaspiro[5.5]undeca-1,4-diene-1,5-dicarbonitrile?
The InChIKey is ULQODMOXZAFNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5S/c19-10-14-16(21)24-17(22)15(11-20)18(14)6-8-23(9-7-18)12-13-4-2-1-3-5-13/h1-5H,6-9,12,21-22H2.
What are the key properties of 2,4-diamino-9-benzyl-3-thia-9-azaspiro[5.5]undeca-1,4-diene-1,5-dicarbonitrile?
2,4-diamino-9-benzyl-3-thia-9-azaspiro[5.5]undeca-1,4-diene-1,5-dicarbonitrile has a molecular weight of 337.45 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-9-benzyl-3-thia-9-azaspiro[5.5]undeca-1,4-diene-1,5-dicarbonitrile is sourced from PubChem (CID 912111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).