N-[2-(1,3-thiazol-2-yl)propyl]-3-thia-1-azaspiro[4.4]nonan-2-imine

C13H19N3S2 — CID 136896924

IUPACN-[2-(1,3-thiazol-2-yl)propyl]-3-thia-1-azaspiro[4.4]nonan-2-imine
SMILESCC(C/N=C1/NC2(CCCC2)CS1)c1nccs1
InChIInChI=1S/C13H19N3S2/c1-10(11-14-6-7-17-11)8-15-12-16-13(9-18-12)4-2-3-5-13/h6-7,10H,2-5,8-9H2,1H3,(H,15,16)
InChIKeyYTYJMTMIWCXHCX-UHFFFAOYSA-N
MW281.45 g/mol
LogP3.25
Rot. Bonds3

About N-[2-(1,3-thiazol-2-yl)propyl]-3-thia-1-azaspiro[4.4]nonan-2-imine

N-[2-(1,3-thiazol-2-yl)propyl]-3-thia-1-azaspiro[4.4]nonan-2-imine (PubChem CID 136896924) has the molecular formula C13H19N3S2 and a molecular weight of 281.45 g/mol. Its IUPAC name is N-[2-(1,3-thiazol-2-yl)propyl]-3-thia-1-azaspiro[4.4]nonan-2-imine.

Molecular Properties

Compound NameN-[2-(1,3-thiazol-2-yl)propyl]-3-thia-1-azaspiro[4.4]nonan-2-imine
PubChem CID136896924
Molecular FormulaC13H19N3S2
Molecular Weight281.45 g/mol
Exact Mass281.10
IUPAC NameN-[2-(1,3-thiazol-2-yl)propyl]-3-thia-1-azaspiro[4.4]nonan-2-imine
SMILESCC(C/N=C1/NC2(CCCC2)CS1)c1nccs1
InChIInChI=1S/C13H19N3S2/c1-10(11-14-6-7-17-11)8-15-12-16-13(9-18-12)4-2-3-5-13/h6-7,10H,2-5,8-9H2,1H3,(H,15,16)
InChIKeyYTYJMTMIWCXHCX-UHFFFAOYSA-N
XLogP3.25
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.45
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-thiazol-2-yl)propyl]-3-thia-1-azaspiro[4.4]nonan-2-imine?
The IUPAC name of N-[2-(1,3-thiazol-2-yl)propyl]-3-thia-1-azaspiro[4.4]nonan-2-imine (CID 136896924) is N-[2-(1,3-thiazol-2-yl)propyl]-3-thia-1-azaspiro[4.4]nonan-2-imine.
What is the SMILES notation for N-[2-(1,3-thiazol-2-yl)propyl]-3-thia-1-azaspiro[4.4]nonan-2-imine?
The canonical SMILES for N-[2-(1,3-thiazol-2-yl)propyl]-3-thia-1-azaspiro[4.4]nonan-2-imine is CC(C/N=C1/NC2(CCCC2)CS1)c1nccs1.
What is the InChIKey of N-[2-(1,3-thiazol-2-yl)propyl]-3-thia-1-azaspiro[4.4]nonan-2-imine?
The InChIKey is YTYJMTMIWCXHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S2/c1-10(11-14-6-7-17-11)8-15-12-16-13(9-18-12)4-2-3-5-13/h6-7,10H,2-5,8-9H2,1H3,(H,15,16).
What are the key properties of N-[2-(1,3-thiazol-2-yl)propyl]-3-thia-1-azaspiro[4.4]nonan-2-imine?
N-[2-(1,3-thiazol-2-yl)propyl]-3-thia-1-azaspiro[4.4]nonan-2-imine has a molecular weight of 281.45 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-thiazol-2-yl)propyl]-3-thia-1-azaspiro[4.4]nonan-2-imine is sourced from PubChem (CID 136896924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).