N-[(2-methyl-1,3-thiazol-5-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine

C12H17N3OS2 — CID 137003253

IUPACN-[(2-methyl-1,3-thiazol-5-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESCc1ncc(C/N=C2/NC3(CCOCC3)CS2)s1
InChIInChI=1S/C12H17N3OS2/c1-9-13-6-10(18-9)7-14-11-15-12(8-17-11)2-4-16-5-3-12/h6H,2-5,7-8H2,1H3,(H,14,15)
InChIKeyKPCQCNWURHASKM-UHFFFAOYSA-N
MW283.42 g/mol
LogP2.19
Rot. Bonds2

About N-[(2-methyl-1,3-thiazol-5-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine

N-[(2-methyl-1,3-thiazol-5-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine (PubChem CID 137003253) has the molecular formula C12H17N3OS2 and a molecular weight of 283.42 g/mol. Its IUPAC name is N-[(2-methyl-1,3-thiazol-5-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine.

Molecular Properties

Compound NameN-[(2-methyl-1,3-thiazol-5-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
PubChem CID137003253
Molecular FormulaC12H17N3OS2
Molecular Weight283.42 g/mol
Exact Mass283.08
IUPAC NameN-[(2-methyl-1,3-thiazol-5-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESCc1ncc(C/N=C2/NC3(CCOCC3)CS2)s1
InChIInChI=1S/C12H17N3OS2/c1-9-13-6-10(18-9)7-14-11-15-12(8-17-11)2-4-16-5-3-12/h6H,2-5,7-8H2,1H3,(H,14,15)
InChIKeyKPCQCNWURHASKM-UHFFFAOYSA-N
XLogP2.19
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 52.19
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-(1,3-thiazol-5-ylmethyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136730372
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819639
N-[2-(4-methylpyrazol-1-yl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136730450
N-[(2-methoxyphenyl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819457
N-(1,3-benzodioxol-5-ylmethyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819669
N-(2-methyl-2-methylsulfanylpropyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 137003296
N-[2-(1-methylpyrazol-3-yl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136730469
N-(5-methylhexyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819771
N-(2-ethoxy-2-methylpropyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136730382
N-[(1-methylpyrrolidin-3-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819525
[4-[(2-methyl-1,3-thiazol-5-yl)methyl]oxan-4-yl]methanol
CID 66025414
N-[3-(2-methylpropoxy)propyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136730403

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-1,3-thiazol-5-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
The IUPAC name of N-[(2-methyl-1,3-thiazol-5-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine (CID 137003253) is N-[(2-methyl-1,3-thiazol-5-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine.
What is the SMILES notation for N-[(2-methyl-1,3-thiazol-5-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
The canonical SMILES for N-[(2-methyl-1,3-thiazol-5-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine is Cc1ncc(C/N=C2/NC3(CCOCC3)CS2)s1.
What is the InChIKey of N-[(2-methyl-1,3-thiazol-5-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
The InChIKey is KPCQCNWURHASKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS2/c1-9-13-6-10(18-9)7-14-11-15-12(8-17-11)2-4-16-5-3-12/h6H,2-5,7-8H2,1H3,(H,14,15).
What are the key properties of N-[(2-methyl-1,3-thiazol-5-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine has a molecular weight of 283.42 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-1,3-thiazol-5-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine is sourced from PubChem (CID 137003253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).