N-[2-(4-methylpyrazol-1-yl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine

C13H20N4OS — CID 136730450

IUPACN-[2-(4-methylpyrazol-1-yl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESCc1cnn(CC/N=C2/NC3(CCOCC3)CS2)c1
InChIInChI=1S/C13H20N4OS/c1-11-8-15-17(9-11)5-4-14-12-16-13(10-19-12)2-6-18-7-3-13/h8-9H,2-7,10H2,1H3,(H,14,16)
InChIKeyQGHCDYRLLZFDQV-UHFFFAOYSA-N
MW280.40 g/mol
LogP1.43
Rot. Bonds3

About N-[2-(4-methylpyrazol-1-yl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine

N-[2-(4-methylpyrazol-1-yl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine (PubChem CID 136730450) has the molecular formula C13H20N4OS and a molecular weight of 280.40 g/mol. Its IUPAC name is N-[2-(4-methylpyrazol-1-yl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine.

Molecular Properties

Compound NameN-[2-(4-methylpyrazol-1-yl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
PubChem CID136730450
Molecular FormulaC13H20N4OS
Molecular Weight280.40 g/mol
Exact Mass280.14
IUPAC NameN-[2-(4-methylpyrazol-1-yl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESCc1cnn(CC/N=C2/NC3(CCOCC3)CS2)c1
InChIInChI=1S/C13H20N4OS/c1-11-8-15-17(9-11)5-4-14-12-16-13(10-19-12)2-6-18-7-3-13/h8-9H,2-7,10H2,1H3,(H,14,16)
InChIKeyQGHCDYRLLZFDQV-UHFFFAOYSA-N
XLogP1.43
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1-methylpyrazol-3-yl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136730469
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 137003253
N-(3-ethoxypropyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819488
N-[3-(2-methylpropoxy)propyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136730403
4-tert-butyl-N-[2-(4-methylpyrazol-1-yl)ethyl]-1,3-thiazinan-2-imine
CID 136848574
N-[(1-methylpyrrolidin-3-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819525
N-(2-methyl-2-methylsulfanylpropyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 137003296
N-[(1-methylpiperidin-3-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819605
N-pentan-3-yl-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819447
N-[(2-methoxyphenyl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819457
N-[(2-methylcyclopentyl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136730395
N-propyl-3-thia-1-azaspiro[4.5]decan-2-imine
CID 135977348

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpyrazol-1-yl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
The IUPAC name of N-[2-(4-methylpyrazol-1-yl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine (CID 136730450) is N-[2-(4-methylpyrazol-1-yl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine.
What is the SMILES notation for N-[2-(4-methylpyrazol-1-yl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
The canonical SMILES for N-[2-(4-methylpyrazol-1-yl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine is Cc1cnn(CC/N=C2/NC3(CCOCC3)CS2)c1.
What is the InChIKey of N-[2-(4-methylpyrazol-1-yl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
The InChIKey is QGHCDYRLLZFDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS/c1-11-8-15-17(9-11)5-4-14-12-16-13(10-19-12)2-6-18-7-3-13/h8-9H,2-7,10H2,1H3,(H,14,16).
What are the key properties of N-[2-(4-methylpyrazol-1-yl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
N-[2-(4-methylpyrazol-1-yl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine has a molecular weight of 280.40 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpyrazol-1-yl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine is sourced from PubChem (CID 136730450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).