3-(2,4-diazabicyclo[3.3.1]non-2-en-3-ylsulfanylmethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole

C15H22N4S2 — CID 155166526

IUPAC3-(2,4-diazabicyclo[3.3.1]non-2-en-3-ylsulfanylmethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole
SMILESCC1(C)CN2C(CSC3=NC4CCCC(C4)N3)=CSC2=N1
InChIInChI=1S/C15H22N4S2/c1-15(2)9-19-12(8-21-14(19)18-15)7-20-13-16-10-4-3-5-11(6-10)17-13/h8,10-11H,3-7,9H2,1-2H3,(H,16,17)
InChIKeyIKKUWECLHFGJHK-UHFFFAOYSA-N
MW322.50 g/mol
LogP3.03
Rot. Bonds2

About 3-(2,4-diazabicyclo[3.3.1]non-2-en-3-ylsulfanylmethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole

3-(2,4-diazabicyclo[3.3.1]non-2-en-3-ylsulfanylmethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole (PubChem CID 155166526) has the molecular formula C15H22N4S2 and a molecular weight of 322.50 g/mol. Its IUPAC name is 3-(2,4-diazabicyclo[3.3.1]non-2-en-3-ylsulfanylmethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole.

Molecular Properties

Compound Name3-(2,4-diazabicyclo[3.3.1]non-2-en-3-ylsulfanylmethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole
PubChem CID155166526
Molecular FormulaC15H22N4S2
Molecular Weight322.50 g/mol
Exact Mass322.13
IUPAC Name3-(2,4-diazabicyclo[3.3.1]non-2-en-3-ylsulfanylmethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole
SMILESCC1(C)CN2C(CSC3=NC4CCCC(C4)N3)=CSC2=N1
InChIInChI=1S/C15H22N4S2/c1-15(2)9-19-12(8-21-14(19)18-15)7-20-13-16-10-4-3-5-11(6-10)17-13/h8,10-11H,3-7,9H2,1-2H3,(H,16,17)
InChIKeyIKKUWECLHFGJHK-UHFFFAOYSA-N
XLogP3.03
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-diazabicyclo[3.3.1]non-2-en-3-ylsulfanylmethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole?
The IUPAC name of 3-(2,4-diazabicyclo[3.3.1]non-2-en-3-ylsulfanylmethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole (CID 155166526) is 3-(2,4-diazabicyclo[3.3.1]non-2-en-3-ylsulfanylmethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole.
What is the SMILES notation for 3-(2,4-diazabicyclo[3.3.1]non-2-en-3-ylsulfanylmethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole?
The canonical SMILES for 3-(2,4-diazabicyclo[3.3.1]non-2-en-3-ylsulfanylmethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole is CC1(C)CN2C(CSC3=NC4CCCC(C4)N3)=CSC2=N1.
What is the InChIKey of 3-(2,4-diazabicyclo[3.3.1]non-2-en-3-ylsulfanylmethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole?
The InChIKey is IKKUWECLHFGJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4S2/c1-15(2)9-19-12(8-21-14(19)18-15)7-20-13-16-10-4-3-5-11(6-10)17-13/h8,10-11H,3-7,9H2,1-2H3,(H,16,17).
What are the key properties of 3-(2,4-diazabicyclo[3.3.1]non-2-en-3-ylsulfanylmethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole?
3-(2,4-diazabicyclo[3.3.1]non-2-en-3-ylsulfanylmethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole has a molecular weight of 322.50 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-diazabicyclo[3.3.1]non-2-en-3-ylsulfanylmethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole is sourced from PubChem (CID 155166526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).