N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-thia-1-azaspiro[4.4]nonan-2-imine

C14H21N3S2 — CID 135977110

IUPACN-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-thia-1-azaspiro[4.4]nonan-2-imine
SMILESCc1nc(C)c(C(C)/N=C2/NC3(CCCC3)CS2)s1
InChIInChI=1S/C14H21N3S2/c1-9-12(19-11(3)15-9)10(2)16-13-17-14(8-18-13)6-4-5-7-14/h10H,4-8H2,1-3H3,(H,16,17)
InChIKeyDFAXDRHDLWWFJY-UHFFFAOYSA-N
MW295.48 g/mol
LogP3.83
Rot. Bonds2

About N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-thia-1-azaspiro[4.4]nonan-2-imine

N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-thia-1-azaspiro[4.4]nonan-2-imine (PubChem CID 135977110) has the molecular formula C14H21N3S2 and a molecular weight of 295.48 g/mol. Its IUPAC name is N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-thia-1-azaspiro[4.4]nonan-2-imine.

Molecular Properties

Compound NameN-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-thia-1-azaspiro[4.4]nonan-2-imine
PubChem CID135977110
Molecular FormulaC14H21N3S2
Molecular Weight295.48 g/mol
Exact Mass295.12
IUPAC NameN-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-thia-1-azaspiro[4.4]nonan-2-imine
SMILESCc1nc(C)c(C(C)/N=C2/NC3(CCCC3)CS2)s1
InChIInChI=1S/C14H21N3S2/c1-9-12(19-11(3)15-9)10(2)16-13-17-14(8-18-13)6-4-5-7-14/h10H,4-8H2,1-3H3,(H,16,17)
InChIKeyDFAXDRHDLWWFJY-UHFFFAOYSA-N
XLogP3.83
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.48
LogP ≤ 53.83
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-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-thia-1-azaspiro[4.4]nonan-2-imine?
The IUPAC name of N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-thia-1-azaspiro[4.4]nonan-2-imine (CID 135977110) is N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-thia-1-azaspiro[4.4]nonan-2-imine.
What is the SMILES notation for N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-thia-1-azaspiro[4.4]nonan-2-imine?
The canonical SMILES for N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-thia-1-azaspiro[4.4]nonan-2-imine is Cc1nc(C)c(C(C)/N=C2/NC3(CCCC3)CS2)s1.
What is the InChIKey of N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-thia-1-azaspiro[4.4]nonan-2-imine?
The InChIKey is DFAXDRHDLWWFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S2/c1-9-12(19-11(3)15-9)10(2)16-13-17-14(8-18-13)6-4-5-7-14/h10H,4-8H2,1-3H3,(H,16,17).
What are the key properties of N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-thia-1-azaspiro[4.4]nonan-2-imine?
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-thia-1-azaspiro[4.4]nonan-2-imine has a molecular weight of 295.48 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-thia-1-azaspiro[4.4]nonan-2-imine is sourced from PubChem (CID 135977110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).