1-(4-methylphenyl)-9-thia-1,3-diazaspiro[4.5]dec-2-en-2-amine

C14H19N3S — CID 79505097

IUPAC1-(4-methylphenyl)-9-thia-1,3-diazaspiro[4.5]dec-2-en-2-amine
SMILESCc1ccc(N2C(N)=NCC23CCCSC3)cc1
InChIInChI=1S/C14H19N3S/c1-11-3-5-12(6-4-11)17-13(15)16-9-14(17)7-2-8-18-10-14/h3-6H,2,7-10H2,1H3,(H2,15,16)
InChIKeyKUUGPLDOIJTEBB-UHFFFAOYSA-N
MW261.39 g/mol
LogP2.40
Rot. Bonds1

About 1-(4-methylphenyl)-9-thia-1,3-diazaspiro[4.5]dec-2-en-2-amine

1-(4-methylphenyl)-9-thia-1,3-diazaspiro[4.5]dec-2-en-2-amine (PubChem CID 79505097) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 1-(4-methylphenyl)-9-thia-1,3-diazaspiro[4.5]dec-2-en-2-amine.

Molecular Properties

Compound Name1-(4-methylphenyl)-9-thia-1,3-diazaspiro[4.5]dec-2-en-2-amine
PubChem CID79505097
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name1-(4-methylphenyl)-9-thia-1,3-diazaspiro[4.5]dec-2-en-2-amine
SMILESCc1ccc(N2C(N)=NCC23CCCSC3)cc1
InChIInChI=1S/C14H19N3S/c1-11-3-5-12(6-4-11)17-13(15)16-9-14(17)7-2-8-18-10-14/h3-6H,2,7-10H2,1H3,(H2,15,16)
InChIKeyKUUGPLDOIJTEBB-UHFFFAOYSA-N
XLogP2.40
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-9-thia-1,3-diazaspiro[4.5]dec-2-en-2-amine?
The IUPAC name of 1-(4-methylphenyl)-9-thia-1,3-diazaspiro[4.5]dec-2-en-2-amine (CID 79505097) is 1-(4-methylphenyl)-9-thia-1,3-diazaspiro[4.5]dec-2-en-2-amine.
What is the SMILES notation for 1-(4-methylphenyl)-9-thia-1,3-diazaspiro[4.5]dec-2-en-2-amine?
The canonical SMILES for 1-(4-methylphenyl)-9-thia-1,3-diazaspiro[4.5]dec-2-en-2-amine is Cc1ccc(N2C(N)=NCC23CCCSC3)cc1.
What is the InChIKey of 1-(4-methylphenyl)-9-thia-1,3-diazaspiro[4.5]dec-2-en-2-amine?
The InChIKey is KUUGPLDOIJTEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-11-3-5-12(6-4-11)17-13(15)16-9-14(17)7-2-8-18-10-14/h3-6H,2,7-10H2,1H3,(H2,15,16).
What are the key properties of 1-(4-methylphenyl)-9-thia-1,3-diazaspiro[4.5]dec-2-en-2-amine?
1-(4-methylphenyl)-9-thia-1,3-diazaspiro[4.5]dec-2-en-2-amine has a molecular weight of 261.39 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-9-thia-1,3-diazaspiro[4.5]dec-2-en-2-amine is sourced from PubChem (CID 79505097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).