2-[2-(1,1-dioxothian-4-yl)-1,3-thiazol-5-yl]-N-methylethanamine

C11H18N2O2S2 — CID 115089963

IUPAC2-[2-(1,1-dioxothian-4-yl)-1,3-thiazol-5-yl]-N-methylethanamine
SMILESCNCCc1cnc(C2CCS(=O)(=O)CC2)s1
InChIInChI=1S/C11H18N2O2S2/c1-12-5-2-10-8-13-11(16-10)9-3-6-17(14,15)7-4-9/h8-9,12H,2-7H2,1H3
InChIKeyCZOHTOWQHUFPDV-UHFFFAOYSA-N
MW274.41 g/mol
LogP1.20
Rot. Bonds4

About 2-[2-(1,1-dioxothian-4-yl)-1,3-thiazol-5-yl]-N-methylethanamine

2-[2-(1,1-dioxothian-4-yl)-1,3-thiazol-5-yl]-N-methylethanamine (PubChem CID 115089963) has the molecular formula C11H18N2O2S2 and a molecular weight of 274.41 g/mol. Its IUPAC name is 2-[2-(1,1-dioxothian-4-yl)-1,3-thiazol-5-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[2-(1,1-dioxothian-4-yl)-1,3-thiazol-5-yl]-N-methylethanamine
PubChem CID115089963
Molecular FormulaC11H18N2O2S2
Molecular Weight274.41 g/mol
Exact Mass274.08
IUPAC Name2-[2-(1,1-dioxothian-4-yl)-1,3-thiazol-5-yl]-N-methylethanamine
SMILESCNCCc1cnc(C2CCS(=O)(=O)CC2)s1
InChIInChI=1S/C11H18N2O2S2/c1-12-5-2-10-8-13-11(16-10)9-3-6-17(14,15)7-4-9/h8-9,12H,2-7H2,1H3
InChIKeyCZOHTOWQHUFPDV-UHFFFAOYSA-N
XLogP1.20
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,1-dioxothian-4-yl)-1,3-thiazol-5-yl]-N-methylethanamine?
The IUPAC name of 2-[2-(1,1-dioxothian-4-yl)-1,3-thiazol-5-yl]-N-methylethanamine (CID 115089963) is 2-[2-(1,1-dioxothian-4-yl)-1,3-thiazol-5-yl]-N-methylethanamine.
What is the SMILES notation for 2-[2-(1,1-dioxothian-4-yl)-1,3-thiazol-5-yl]-N-methylethanamine?
The canonical SMILES for 2-[2-(1,1-dioxothian-4-yl)-1,3-thiazol-5-yl]-N-methylethanamine is CNCCc1cnc(C2CCS(=O)(=O)CC2)s1.
What is the InChIKey of 2-[2-(1,1-dioxothian-4-yl)-1,3-thiazol-5-yl]-N-methylethanamine?
The InChIKey is CZOHTOWQHUFPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S2/c1-12-5-2-10-8-13-11(16-10)9-3-6-17(14,15)7-4-9/h8-9,12H,2-7H2,1H3.
What are the key properties of 2-[2-(1,1-dioxothian-4-yl)-1,3-thiazol-5-yl]-N-methylethanamine?
2-[2-(1,1-dioxothian-4-yl)-1,3-thiazol-5-yl]-N-methylethanamine has a molecular weight of 274.41 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,1-dioxothian-4-yl)-1,3-thiazol-5-yl]-N-methylethanamine is sourced from PubChem (CID 115089963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).