N-[(4,5-dimethylthiophen-2-yl)methyl]-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanamine

C13H22N2O2S2 — CID 80521073

IUPACN-[(4,5-dimethylthiophen-2-yl)methyl]-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanamine
SMILESCc1cc(CNCCC2CS(=O)(=O)CCN2)sc1C
InChIInChI=1S/C13H22N2O2S2/c1-10-7-13(18-11(10)2)8-14-4-3-12-9-19(16,17)6-5-15-12/h7,12,14-15H,3-6,8-9H2,1-2H3
InChIKeyCGTACCLJZKTTPJ-UHFFFAOYSA-N
MW302.47 g/mol
LogP1.23
Rot. Bonds5

About N-[(4,5-dimethylthiophen-2-yl)methyl]-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanamine

N-[(4,5-dimethylthiophen-2-yl)methyl]-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanamine (PubChem CID 80521073) has the molecular formula C13H22N2O2S2 and a molecular weight of 302.47 g/mol. Its IUPAC name is N-[(4,5-dimethylthiophen-2-yl)methyl]-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(4,5-dimethylthiophen-2-yl)methyl]-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanamine
PubChem CID80521073
Molecular FormulaC13H22N2O2S2
Molecular Weight302.47 g/mol
Exact Mass302.11
IUPAC NameN-[(4,5-dimethylthiophen-2-yl)methyl]-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanamine
SMILESCc1cc(CNCCC2CS(=O)(=O)CCN2)sc1C
InChIInChI=1S/C13H22N2O2S2/c1-10-7-13(18-11(10)2)8-14-4-3-12-9-19(16,17)6-5-15-12/h7,12,14-15H,3-6,8-9H2,1-2H3
InChIKeyCGTACCLJZKTTPJ-UHFFFAOYSA-N
XLogP1.23
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 51.23
H-Bond Donors ≤ 52
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 N-[(4,5-dimethylthiophen-2-yl)methyl]-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanamine?
The IUPAC name of N-[(4,5-dimethylthiophen-2-yl)methyl]-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanamine (CID 80521073) is N-[(4,5-dimethylthiophen-2-yl)methyl]-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanamine.
What is the SMILES notation for N-[(4,5-dimethylthiophen-2-yl)methyl]-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanamine?
The canonical SMILES for N-[(4,5-dimethylthiophen-2-yl)methyl]-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanamine is Cc1cc(CNCCC2CS(=O)(=O)CCN2)sc1C.
What is the InChIKey of N-[(4,5-dimethylthiophen-2-yl)methyl]-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanamine?
The InChIKey is CGTACCLJZKTTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S2/c1-10-7-13(18-11(10)2)8-14-4-3-12-9-19(16,17)6-5-15-12/h7,12,14-15H,3-6,8-9H2,1-2H3.
What are the key properties of N-[(4,5-dimethylthiophen-2-yl)methyl]-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanamine?
N-[(4,5-dimethylthiophen-2-yl)methyl]-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanamine has a molecular weight of 302.47 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethylthiophen-2-yl)methyl]-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanamine is sourced from PubChem (CID 80521073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).