2-[1-(5-tert-butyl-1,3-thiazinan-3-yl)-2-methylpropan-2-yl]-4-(2-methyl-2-thiomorpholin-3-ylpropyl)-1,3-thiazinane

C24H47N3S3 — CID 155421023

IUPAC2-[1-(5-tert-butyl-1,3-thiazinan-3-yl)-2-methylpropan-2-yl]-4-(2-methyl-2-thiomorpholin-3-ylpropyl)-1,3-thiazinane
SMILESCC(C)(C)C1CSCN(CC(C)(C)C2NC(CC(C)(C)C3CSCCN3)CCS2)C1
InChIInChI=1S/C24H47N3S3/c1-22(2,3)18-13-27(17-29-14-18)16-24(6,7)21-26-19(8-10-30-21)12-23(4,5)20-15-28-11-9-25-20/h18-21,25-26H,8-17H2,1-7H3
InChIKeyMCVYQZPKDQNMCI-UHFFFAOYSA-N
MW473.86 g/mol
LogP5.22
Rot. Bonds6

About 2-[1-(5-tert-butyl-1,3-thiazinan-3-yl)-2-methylpropan-2-yl]-4-(2-methyl-2-thiomorpholin-3-ylpropyl)-1,3-thiazinane

2-[1-(5-tert-butyl-1,3-thiazinan-3-yl)-2-methylpropan-2-yl]-4-(2-methyl-2-thiomorpholin-3-ylpropyl)-1,3-thiazinane (PubChem CID 155421023) has the molecular formula C24H47N3S3 and a molecular weight of 473.86 g/mol. Its IUPAC name is 2-[1-(5-tert-butyl-1,3-thiazinan-3-yl)-2-methylpropan-2-yl]-4-(2-methyl-2-thiomorpholin-3-ylpropyl)-1,3-thiazinane.

Molecular Properties

Compound Name2-[1-(5-tert-butyl-1,3-thiazinan-3-yl)-2-methylpropan-2-yl]-4-(2-methyl-2-thiomorpholin-3-ylpropyl)-1,3-thiazinane
PubChem CID155421023
Molecular FormulaC24H47N3S3
Molecular Weight473.86 g/mol
Exact Mass473.29
IUPAC Name2-[1-(5-tert-butyl-1,3-thiazinan-3-yl)-2-methylpropan-2-yl]-4-(2-methyl-2-thiomorpholin-3-ylpropyl)-1,3-thiazinane
SMILESCC(C)(C)C1CSCN(CC(C)(C)C2NC(CC(C)(C)C3CSCCN3)CCS2)C1
InChIInChI=1S/C24H47N3S3/c1-22(2,3)18-13-27(17-29-14-18)16-24(6,7)21-26-19(8-10-30-21)12-23(4,5)20-15-28-11-9-25-20/h18-21,25-26H,8-17H2,1-7H3
InChIKeyMCVYQZPKDQNMCI-UHFFFAOYSA-N
XLogP5.22
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.86
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-tert-butyl-1,3-thiazinan-3-yl)-2-methylpropan-2-yl]-4-(2-methyl-2-thiomorpholin-3-ylpropyl)-1,3-thiazinane?
The IUPAC name of 2-[1-(5-tert-butyl-1,3-thiazinan-3-yl)-2-methylpropan-2-yl]-4-(2-methyl-2-thiomorpholin-3-ylpropyl)-1,3-thiazinane (CID 155421023) is 2-[1-(5-tert-butyl-1,3-thiazinan-3-yl)-2-methylpropan-2-yl]-4-(2-methyl-2-thiomorpholin-3-ylpropyl)-1,3-thiazinane.
What is the SMILES notation for 2-[1-(5-tert-butyl-1,3-thiazinan-3-yl)-2-methylpropan-2-yl]-4-(2-methyl-2-thiomorpholin-3-ylpropyl)-1,3-thiazinane?
The canonical SMILES for 2-[1-(5-tert-butyl-1,3-thiazinan-3-yl)-2-methylpropan-2-yl]-4-(2-methyl-2-thiomorpholin-3-ylpropyl)-1,3-thiazinane is CC(C)(C)C1CSCN(CC(C)(C)C2NC(CC(C)(C)C3CSCCN3)CCS2)C1.
What is the InChIKey of 2-[1-(5-tert-butyl-1,3-thiazinan-3-yl)-2-methylpropan-2-yl]-4-(2-methyl-2-thiomorpholin-3-ylpropyl)-1,3-thiazinane?
The InChIKey is MCVYQZPKDQNMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47N3S3/c1-22(2,3)18-13-27(17-29-14-18)16-24(6,7)21-26-19(8-10-30-21)12-23(4,5)20-15-28-11-9-25-20/h18-21,25-26H,8-17H2,1-7H3.
What are the key properties of 2-[1-(5-tert-butyl-1,3-thiazinan-3-yl)-2-methylpropan-2-yl]-4-(2-methyl-2-thiomorpholin-3-ylpropyl)-1,3-thiazinane?
2-[1-(5-tert-butyl-1,3-thiazinan-3-yl)-2-methylpropan-2-yl]-4-(2-methyl-2-thiomorpholin-3-ylpropyl)-1,3-thiazinane has a molecular weight of 473.86 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-tert-butyl-1,3-thiazinan-3-yl)-2-methylpropan-2-yl]-4-(2-methyl-2-thiomorpholin-3-ylpropyl)-1,3-thiazinane is sourced from PubChem (CID 155421023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).