3-(1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-ylsulfanylmethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole

C16H24N4S2 — CID 155166512

IUPAC3-(1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-ylsulfanylmethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole
SMILESCC1(C)CN2C(CSC3=NCC4CCCCC4N3)=CSC2=N1
InChIInChI=1S/C16H24N4S2/c1-16(2)10-20-12(9-22-15(20)19-16)8-21-14-17-7-11-5-3-4-6-13(11)18-14/h9,11,13H,3-8,10H2,1-2H3,(H,17,18)
InChIKeyLMEVDGSQTCYGND-UHFFFAOYSA-N
MW336.53 g/mol
LogP3.28
Rot. Bonds2

About 3-(1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-ylsulfanylmethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole

3-(1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-ylsulfanylmethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole (PubChem CID 155166512) has the molecular formula C16H24N4S2 and a molecular weight of 336.53 g/mol. Its IUPAC name is 3-(1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-ylsulfanylmethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole.

Molecular Properties

Compound Name3-(1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-ylsulfanylmethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole
PubChem CID155166512
Molecular FormulaC16H24N4S2
Molecular Weight336.53 g/mol
Exact Mass336.14
IUPAC Name3-(1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-ylsulfanylmethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole
SMILESCC1(C)CN2C(CSC3=NCC4CCCCC4N3)=CSC2=N1
InChIInChI=1S/C16H24N4S2/c1-16(2)10-20-12(9-22-15(20)19-16)8-21-14-17-7-11-5-3-4-6-13(11)18-14/h9,11,13H,3-8,10H2,1-2H3,(H,17,18)
InChIKeyLMEVDGSQTCYGND-UHFFFAOYSA-N
XLogP3.28
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.53
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-ylsulfanylmethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole?
The IUPAC name of 3-(1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-ylsulfanylmethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole (CID 155166512) is 3-(1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-ylsulfanylmethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole.
What is the SMILES notation for 3-(1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-ylsulfanylmethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole?
The canonical SMILES for 3-(1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-ylsulfanylmethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole is CC1(C)CN2C(CSC3=NCC4CCCCC4N3)=CSC2=N1.
What is the InChIKey of 3-(1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-ylsulfanylmethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole?
The InChIKey is LMEVDGSQTCYGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4S2/c1-16(2)10-20-12(9-22-15(20)19-16)8-21-14-17-7-11-5-3-4-6-13(11)18-14/h9,11,13H,3-8,10H2,1-2H3,(H,17,18).
What are the key properties of 3-(1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-ylsulfanylmethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole?
3-(1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-ylsulfanylmethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole has a molecular weight of 336.53 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4,4a,5,6,7,8,8a-octahydroquinazolin-2-ylsulfanylmethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole is sourced from PubChem (CID 155166512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).