2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine

C12H20N2O2S2 — CID 62560429

IUPAC2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
SMILESCc1ccc(CNCCN2CCS(=O)(=O)CC2)s1
InChIInChI=1S/C12H20N2O2S2/c1-11-2-3-12(17-11)10-13-4-5-14-6-8-18(15,16)9-7-14/h2-3,13H,4-10H2,1H3
InChIKeyBYRUMHGPNWJOEG-UHFFFAOYSA-N
MW288.44 g/mol
LogP0.88
Rot. Bonds5

About 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine

2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine (PubChem CID 62560429) has the molecular formula C12H20N2O2S2 and a molecular weight of 288.44 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
PubChem CID62560429
Molecular FormulaC12H20N2O2S2
Molecular Weight288.44 g/mol
Exact Mass288.10
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
SMILESCc1ccc(CNCCN2CCS(=O)(=O)CC2)s1
InChIInChI=1S/C12H20N2O2S2/c1-11-2-3-12(17-11)10-13-4-5-14-6-8-18(15,16)9-7-14/h2-3,13H,4-10H2,1H3
InChIKeyBYRUMHGPNWJOEG-UHFFFAOYSA-N
XLogP0.88
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine (CID 62560429) is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine is Cc1ccc(CNCCN2CCS(=O)(=O)CC2)s1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine?
The InChIKey is BYRUMHGPNWJOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S2/c1-11-2-3-12(17-11)10-13-4-5-14-6-8-18(15,16)9-7-14/h2-3,13H,4-10H2,1H3.
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine?
2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine has a molecular weight of 288.44 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 62560429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).