2-(2-pyrrolidin-1-ylethylsulfanyl)-1,4,4a,5,6,7,8,8a-octahydroquinazoline

C14H25N3S — CID 169005112

IUPAC2-(2-pyrrolidin-1-ylethylsulfanyl)-1,4,4a,5,6,7,8,8a-octahydroquinazoline
SMILESC1CCC2NC(SCCN3CCCC3)=NCC2C1
InChIInChI=1S/C14H25N3S/c1-2-6-13-12(5-1)11-15-14(16-13)18-10-9-17-7-3-4-8-17/h12-13H,1-11H2,(H,15,16)
InChIKeyZCGXMTKBDMPXTO-UHFFFAOYSA-N
MW267.44 g/mol
LogP2.33
Rot. Bonds3

About 2-(2-pyrrolidin-1-ylethylsulfanyl)-1,4,4a,5,6,7,8,8a-octahydroquinazoline

2-(2-pyrrolidin-1-ylethylsulfanyl)-1,4,4a,5,6,7,8,8a-octahydroquinazoline (PubChem CID 169005112) has the molecular formula C14H25N3S and a molecular weight of 267.44 g/mol. Its IUPAC name is 2-(2-pyrrolidin-1-ylethylsulfanyl)-1,4,4a,5,6,7,8,8a-octahydroquinazoline.

Molecular Properties

Compound Name2-(2-pyrrolidin-1-ylethylsulfanyl)-1,4,4a,5,6,7,8,8a-octahydroquinazoline
PubChem CID169005112
Molecular FormulaC14H25N3S
Molecular Weight267.44 g/mol
Exact Mass267.18
IUPAC Name2-(2-pyrrolidin-1-ylethylsulfanyl)-1,4,4a,5,6,7,8,8a-octahydroquinazoline
SMILESC1CCC2NC(SCCN3CCCC3)=NCC2C1
InChIInChI=1S/C14H25N3S/c1-2-6-13-12(5-1)11-15-14(16-13)18-10-9-17-7-3-4-8-17/h12-13H,1-11H2,(H,15,16)
InChIKeyZCGXMTKBDMPXTO-UHFFFAOYSA-N
XLogP2.33
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-pyrrolidin-1-ylethylsulfanyl)-1,4,4a,5,6,7,8,8a-octahydroquinazoline?
The IUPAC name of 2-(2-pyrrolidin-1-ylethylsulfanyl)-1,4,4a,5,6,7,8,8a-octahydroquinazoline (CID 169005112) is 2-(2-pyrrolidin-1-ylethylsulfanyl)-1,4,4a,5,6,7,8,8a-octahydroquinazoline.
What is the SMILES notation for 2-(2-pyrrolidin-1-ylethylsulfanyl)-1,4,4a,5,6,7,8,8a-octahydroquinazoline?
The canonical SMILES for 2-(2-pyrrolidin-1-ylethylsulfanyl)-1,4,4a,5,6,7,8,8a-octahydroquinazoline is C1CCC2NC(SCCN3CCCC3)=NCC2C1.
What is the InChIKey of 2-(2-pyrrolidin-1-ylethylsulfanyl)-1,4,4a,5,6,7,8,8a-octahydroquinazoline?
The InChIKey is ZCGXMTKBDMPXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3S/c1-2-6-13-12(5-1)11-15-14(16-13)18-10-9-17-7-3-4-8-17/h12-13H,1-11H2,(H,15,16).
What are the key properties of 2-(2-pyrrolidin-1-ylethylsulfanyl)-1,4,4a,5,6,7,8,8a-octahydroquinazoline?
2-(2-pyrrolidin-1-ylethylsulfanyl)-1,4,4a,5,6,7,8,8a-octahydroquinazoline has a molecular weight of 267.44 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyrrolidin-1-ylethylsulfanyl)-1,4,4a,5,6,7,8,8a-octahydroquinazoline is sourced from PubChem (CID 169005112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).