N-[(5-ethylthiophen-2-yl)methyl]-7-methyl-3-thia-1-azaspiro[4.5]decan-2-imine

C16H24N2S2 — CID 136883446

IUPACN-[(5-ethylthiophen-2-yl)methyl]-7-methyl-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESCCc1ccc(C/N=C2/NC3(CCCC(C)C3)CS2)s1
InChIInChI=1S/C16H24N2S2/c1-3-13-6-7-14(20-13)10-17-15-18-16(11-19-15)8-4-5-12(2)9-16/h6-7,12H,3-5,8-11H2,1-2H3,(H,17,18)
InChIKeyVHHHIWKCLYDEKU-UHFFFAOYSA-N
MW308.52 g/mol
LogP4.45
Rot. Bonds3

About N-[(5-ethylthiophen-2-yl)methyl]-7-methyl-3-thia-1-azaspiro[4.5]decan-2-imine

N-[(5-ethylthiophen-2-yl)methyl]-7-methyl-3-thia-1-azaspiro[4.5]decan-2-imine (PubChem CID 136883446) has the molecular formula C16H24N2S2 and a molecular weight of 308.52 g/mol. Its IUPAC name is N-[(5-ethylthiophen-2-yl)methyl]-7-methyl-3-thia-1-azaspiro[4.5]decan-2-imine.

Molecular Properties

Compound NameN-[(5-ethylthiophen-2-yl)methyl]-7-methyl-3-thia-1-azaspiro[4.5]decan-2-imine
PubChem CID136883446
Molecular FormulaC16H24N2S2
Molecular Weight308.52 g/mol
Exact Mass308.14
IUPAC NameN-[(5-ethylthiophen-2-yl)methyl]-7-methyl-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESCCc1ccc(C/N=C2/NC3(CCCC(C)C3)CS2)s1
InChIInChI=1S/C16H24N2S2/c1-3-13-6-7-14(20-13)10-17-15-18-16(11-19-15)8-4-5-12(2)9-16/h6-7,12H,3-5,8-11H2,1-2H3,(H,17,18)
InChIKeyVHHHIWKCLYDEKU-UHFFFAOYSA-N
XLogP4.45
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.52
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(5-ethylthiophen-2-yl)methyl]-7-methyl-3-thia-1-azaspiro[4.5]decan-2-imine?
The IUPAC name of N-[(5-ethylthiophen-2-yl)methyl]-7-methyl-3-thia-1-azaspiro[4.5]decan-2-imine (CID 136883446) is N-[(5-ethylthiophen-2-yl)methyl]-7-methyl-3-thia-1-azaspiro[4.5]decan-2-imine.
What is the SMILES notation for N-[(5-ethylthiophen-2-yl)methyl]-7-methyl-3-thia-1-azaspiro[4.5]decan-2-imine?
The canonical SMILES for N-[(5-ethylthiophen-2-yl)methyl]-7-methyl-3-thia-1-azaspiro[4.5]decan-2-imine is CCc1ccc(C/N=C2/NC3(CCCC(C)C3)CS2)s1.
What is the InChIKey of N-[(5-ethylthiophen-2-yl)methyl]-7-methyl-3-thia-1-azaspiro[4.5]decan-2-imine?
The InChIKey is VHHHIWKCLYDEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S2/c1-3-13-6-7-14(20-13)10-17-15-18-16(11-19-15)8-4-5-12(2)9-16/h6-7,12H,3-5,8-11H2,1-2H3,(H,17,18).
What are the key properties of N-[(5-ethylthiophen-2-yl)methyl]-7-methyl-3-thia-1-azaspiro[4.5]decan-2-imine?
N-[(5-ethylthiophen-2-yl)methyl]-7-methyl-3-thia-1-azaspiro[4.5]decan-2-imine has a molecular weight of 308.52 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethylthiophen-2-yl)methyl]-7-methyl-3-thia-1-azaspiro[4.5]decan-2-imine is sourced from PubChem (CID 136883446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).