4-ethyl-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methyl-1,3-thiazinan-2-imine

C14H25N3S — CID 136757143

IUPAC4-ethyl-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methyl-1,3-thiazinan-2-imine
SMILESCCC1(C)CCS/C(=N\C2CCN3CCCC23)N1
InChIInChI=1S/C14H25N3S/c1-3-14(2)7-10-18-13(16-14)15-11-6-9-17-8-4-5-12(11)17/h11-12H,3-10H2,1-2H3,(H,15,16)
InChIKeyPWRQNKIADINFDP-UHFFFAOYSA-N
MW267.44 g/mol
LogP2.47
Rot. Bonds2

About 4-ethyl-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methyl-1,3-thiazinan-2-imine

4-ethyl-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methyl-1,3-thiazinan-2-imine (PubChem CID 136757143) has the molecular formula C14H25N3S and a molecular weight of 267.44 g/mol. Its IUPAC name is 4-ethyl-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methyl-1,3-thiazinan-2-imine.

Molecular Properties

Compound Name4-ethyl-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methyl-1,3-thiazinan-2-imine
PubChem CID136757143
Molecular FormulaC14H25N3S
Molecular Weight267.44 g/mol
Exact Mass267.18
IUPAC Name4-ethyl-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methyl-1,3-thiazinan-2-imine
SMILESCCC1(C)CCS/C(=N\C2CCN3CCCC23)N1
InChIInChI=1S/C14H25N3S/c1-3-14(2)7-10-18-13(16-14)15-11-6-9-17-8-4-5-12(11)17/h11-12H,3-10H2,1-2H3,(H,15,16)
InChIKeyPWRQNKIADINFDP-UHFFFAOYSA-N
XLogP2.47
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 52.47
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 4-ethyl-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methyl-1,3-thiazinan-2-imine?
The IUPAC name of 4-ethyl-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methyl-1,3-thiazinan-2-imine (CID 136757143) is 4-ethyl-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methyl-1,3-thiazinan-2-imine.
What is the SMILES notation for 4-ethyl-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methyl-1,3-thiazinan-2-imine?
The canonical SMILES for 4-ethyl-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methyl-1,3-thiazinan-2-imine is CCC1(C)CCS/C(=N\C2CCN3CCCC23)N1.
What is the InChIKey of 4-ethyl-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methyl-1,3-thiazinan-2-imine?
The InChIKey is PWRQNKIADINFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3S/c1-3-14(2)7-10-18-13(16-14)15-11-6-9-17-8-4-5-12(11)17/h11-12H,3-10H2,1-2H3,(H,15,16).
What are the key properties of 4-ethyl-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methyl-1,3-thiazinan-2-imine?
4-ethyl-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methyl-1,3-thiazinan-2-imine has a molecular weight of 267.44 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methyl-1,3-thiazinan-2-imine is sourced from PubChem (CID 136757143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).