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

C13H20N4OS — CID 136730469

IUPACN-[2-(1-methylpyrazol-3-yl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESCn1ccc(CC/N=C2/NC3(CCOCC3)CS2)n1
InChIInChI=1S/C13H20N4OS/c1-17-7-3-11(16-17)2-6-14-12-15-13(10-19-12)4-8-18-9-5-13/h3,7H,2,4-6,8-10H2,1H3,(H,14,15)
InChIKeyJCMJPOBOCLVKPC-UHFFFAOYSA-N
MW280.40 g/mol
LogP1.20
Rot. Bonds3

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

N-[2-(1-methylpyrazol-3-yl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine (PubChem CID 136730469) has the molecular formula C13H20N4OS and a molecular weight of 280.40 g/mol. Its IUPAC name is N-[2-(1-methylpyrazol-3-yl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine.

Molecular Properties

Compound NameN-[2-(1-methylpyrazol-3-yl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
PubChem CID136730469
Molecular FormulaC13H20N4OS
Molecular Weight280.40 g/mol
Exact Mass280.14
IUPAC NameN-[2-(1-methylpyrazol-3-yl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESCn1ccc(CC/N=C2/NC3(CCOCC3)CS2)n1
InChIInChI=1S/C13H20N4OS/c1-17-7-3-11(16-17)2-6-14-12-15-13(10-19-12)4-8-18-9-5-13/h3,7H,2,4-6,8-10H2,1H3,(H,14,15)
InChIKeyJCMJPOBOCLVKPC-UHFFFAOYSA-N
XLogP1.20
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 ≤ 51.20
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-(4-methylpyrazol-1-yl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136730450
N-(5-methylhexyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819771
N-[(1-methylpyrrolidin-3-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819525
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 137003253
N-(4-propan-2-yloxybutyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136730458
N-(1,3-thiazol-5-ylmethyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136730372
N-(1,3-benzodioxol-5-ylmethyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819669
N-[(1-methylpiperidin-3-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819605
N-[(2-methoxyphenyl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819457
N-[2-(5-bromothiophen-2-yl)ethyl]-3-thia-1-azaspiro[4.4]nonan-2-imine
CID 136688133
N-(1-methylpyrrolidin-3-yl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819544
4-(chloromethyl)-N-[(1-methylpyrazol-3-yl)methyl]oxan-4-amine
CID 106299901

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylpyrazol-3-yl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
The IUPAC name of N-[2-(1-methylpyrazol-3-yl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine (CID 136730469) is N-[2-(1-methylpyrazol-3-yl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine.
What is the SMILES notation for N-[2-(1-methylpyrazol-3-yl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
The canonical SMILES for N-[2-(1-methylpyrazol-3-yl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine is Cn1ccc(CC/N=C2/NC3(CCOCC3)CS2)n1.
What is the InChIKey of N-[2-(1-methylpyrazol-3-yl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
The InChIKey is JCMJPOBOCLVKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS/c1-17-7-3-11(16-17)2-6-14-12-15-13(10-19-12)4-8-18-9-5-13/h3,7H,2,4-6,8-10H2,1H3,(H,14,15).
What are the key properties of N-[2-(1-methylpyrazol-3-yl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
N-[2-(1-methylpyrazol-3-yl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine has a molecular weight of 280.40 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylpyrazol-3-yl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine is sourced from PubChem (CID 136730469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).