4-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]thiomorpholin-4-ium

C12H15N2S3+ — CID 6930963

IUPAC4-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]thiomorpholin-4-ium
SMILESc1csc(-c2nc(C[NH+]3CCSCC3)cs2)c1
InChIInChI=1S/C12H14N2S3/c1-2-11(16-5-1)12-13-10(9-17-12)8-14-3-6-15-7-4-14/h1-2,5,9H,3-4,6-8H2/p+1
InChIKeyBBQJERVLYZDMBV-UHFFFAOYSA-O
MW283.47 g/mol
LogP2.00
Rot. Bonds3

About 4-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]thiomorpholin-4-ium

4-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]thiomorpholin-4-ium (PubChem CID 6930963) has the molecular formula C12H15N2S3+ and a molecular weight of 283.47 g/mol. Its IUPAC name is 4-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]thiomorpholin-4-ium.

Molecular Properties

Compound Name4-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]thiomorpholin-4-ium
PubChem CID6930963
Molecular FormulaC12H15N2S3+
Molecular Weight283.47 g/mol
Exact Mass283.04
IUPAC Name4-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]thiomorpholin-4-ium
SMILESc1csc(-c2nc(C[NH+]3CCSCC3)cs2)c1
InChIInChI=1S/C12H14N2S3/c1-2-11(16-5-1)12-13-10(9-17-12)8-14-3-6-15-7-4-14/h1-2,5,9H,3-4,6-8H2/p+1
InChIKeyBBQJERVLYZDMBV-UHFFFAOYSA-O
XLogP2.00
TPSA17.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.47
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]thiomorpholin-4-ium?
The IUPAC name of 4-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]thiomorpholin-4-ium (CID 6930963) is 4-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]thiomorpholin-4-ium.
What is the SMILES notation for 4-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]thiomorpholin-4-ium?
The canonical SMILES for 4-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]thiomorpholin-4-ium is c1csc(-c2nc(C[NH+]3CCSCC3)cs2)c1.
What is the InChIKey of 4-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]thiomorpholin-4-ium?
The InChIKey is BBQJERVLYZDMBV-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H14N2S3/c1-2-11(16-5-1)12-13-10(9-17-12)8-14-3-6-15-7-4-14/h1-2,5,9H,3-4,6-8H2/p+1.
What are the key properties of 4-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]thiomorpholin-4-ium?
4-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]thiomorpholin-4-ium has a molecular weight of 283.47 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]thiomorpholin-4-ium is sourced from PubChem (CID 6930963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).