1-benzyl-8-methyl-7-thia-1,3-diazaspiro[4.4]non-2-en-2-amine

C14H19N3S — CID 79957610

IUPAC1-benzyl-8-methyl-7-thia-1,3-diazaspiro[4.4]non-2-en-2-amine
SMILESCC1CC2(CN=C(N)N2Cc2ccccc2)CS1
InChIInChI=1S/C14H19N3S/c1-11-7-14(10-18-11)9-16-13(15)17(14)8-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H2,15,16)
InChIKeyQVABNEGBCUMSDL-UHFFFAOYSA-N
MW261.39 g/mol
LogP2.08
Rot. Bonds2

About 1-benzyl-8-methyl-7-thia-1,3-diazaspiro[4.4]non-2-en-2-amine

1-benzyl-8-methyl-7-thia-1,3-diazaspiro[4.4]non-2-en-2-amine (PubChem CID 79957610) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 1-benzyl-8-methyl-7-thia-1,3-diazaspiro[4.4]non-2-en-2-amine.

Molecular Properties

Compound Name1-benzyl-8-methyl-7-thia-1,3-diazaspiro[4.4]non-2-en-2-amine
PubChem CID79957610
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name1-benzyl-8-methyl-7-thia-1,3-diazaspiro[4.4]non-2-en-2-amine
SMILESCC1CC2(CN=C(N)N2Cc2ccccc2)CS1
InChIInChI=1S/C14H19N3S/c1-11-7-14(10-18-11)9-16-13(15)17(14)8-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H2,15,16)
InChIKeyQVABNEGBCUMSDL-UHFFFAOYSA-N
XLogP2.08
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-8-methyl-7-thia-1,3-diazaspiro[4.4]non-2-en-2-amine?
The IUPAC name of 1-benzyl-8-methyl-7-thia-1,3-diazaspiro[4.4]non-2-en-2-amine (CID 79957610) is 1-benzyl-8-methyl-7-thia-1,3-diazaspiro[4.4]non-2-en-2-amine.
What is the SMILES notation for 1-benzyl-8-methyl-7-thia-1,3-diazaspiro[4.4]non-2-en-2-amine?
The canonical SMILES for 1-benzyl-8-methyl-7-thia-1,3-diazaspiro[4.4]non-2-en-2-amine is CC1CC2(CN=C(N)N2Cc2ccccc2)CS1.
What is the InChIKey of 1-benzyl-8-methyl-7-thia-1,3-diazaspiro[4.4]non-2-en-2-amine?
The InChIKey is QVABNEGBCUMSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-11-7-14(10-18-11)9-16-13(15)17(14)8-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H2,15,16).
What are the key properties of 1-benzyl-8-methyl-7-thia-1,3-diazaspiro[4.4]non-2-en-2-amine?
1-benzyl-8-methyl-7-thia-1,3-diazaspiro[4.4]non-2-en-2-amine has a molecular weight of 261.39 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-8-methyl-7-thia-1,3-diazaspiro[4.4]non-2-en-2-amine is sourced from PubChem (CID 79957610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).