4-(2-aminoethyl)-4,5,6,7-tetrahydro-3H-1,3-benzothiazol-2-one

C9H14N2OS — CID 83880356

IUPAC4-(2-aminoethyl)-4,5,6,7-tetrahydro-3H-1,3-benzothiazol-2-one
SMILESNCCC1CCCc2sc(=O)[nH]c21
InChIInChI=1S/C9H14N2OS/c10-5-4-6-2-1-3-7-8(6)11-9(12)13-7/h6H,1-5,10H2,(H,11,12)
InChIKeyZTEMARROACHDGK-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.21
Rot. Bonds2

About 4-(2-aminoethyl)-4,5,6,7-tetrahydro-3H-1,3-benzothiazol-2-one

4-(2-aminoethyl)-4,5,6,7-tetrahydro-3H-1,3-benzothiazol-2-one (PubChem CID 83880356) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 4-(2-aminoethyl)-4,5,6,7-tetrahydro-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-4,5,6,7-tetrahydro-3H-1,3-benzothiazol-2-one
PubChem CID83880356
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name4-(2-aminoethyl)-4,5,6,7-tetrahydro-3H-1,3-benzothiazol-2-one
SMILESNCCC1CCCc2sc(=O)[nH]c21
InChIInChI=1S/C9H14N2OS/c10-5-4-6-2-1-3-7-8(6)11-9(12)13-7/h6H,1-5,10H2,(H,11,12)
InChIKeyZTEMARROACHDGK-UHFFFAOYSA-N
XLogP1.21
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(propylamino)-4,5,6,7-tetrahydro-3H-1,3-benzothiazol-2-one
CID 81463362
2-(4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl)ethanamine
CID 83873526
3,4,5,6,7,8-hexahydrocyclohepta[d][1,3]thiazol-2-one
CID 43286722
5-(2-aminoethyl)-4-cyclopropyl-5,6,7,8-tetrahydro-1H-quinazolin-2-one
CID 83861998
(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine
CID 20763668
(2S)-2-(2-fluoroethyl)cyclopentan-1-one
CID 97052906
2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-6-yl)ethanamine
CID 83872534
2-(2-ethyl-4,5,6,7-tetrahydro-1-benzofuran-7-yl)ethanamine
CID 83907612
5-(2-aminoethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one
CID 83861735
5-(2-aminoethyl)pyrrolidin-2-one;dihydrochloride
CID 171329412
5-(2-aminoethyl)-4-methyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one
CID 83861742
6-(4-aminobutyl)piperidin-2-one
CID 19019647

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-4,5,6,7-tetrahydro-3H-1,3-benzothiazol-2-one?
The IUPAC name of 4-(2-aminoethyl)-4,5,6,7-tetrahydro-3H-1,3-benzothiazol-2-one (CID 83880356) is 4-(2-aminoethyl)-4,5,6,7-tetrahydro-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 4-(2-aminoethyl)-4,5,6,7-tetrahydro-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 4-(2-aminoethyl)-4,5,6,7-tetrahydro-3H-1,3-benzothiazol-2-one is NCCC1CCCc2sc(=O)[nH]c21.
What is the InChIKey of 4-(2-aminoethyl)-4,5,6,7-tetrahydro-3H-1,3-benzothiazol-2-one?
The InChIKey is ZTEMARROACHDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c10-5-4-6-2-1-3-7-8(6)11-9(12)13-7/h6H,1-5,10H2,(H,11,12).
What are the key properties of 4-(2-aminoethyl)-4,5,6,7-tetrahydro-3H-1,3-benzothiazol-2-one?
4-(2-aminoethyl)-4,5,6,7-tetrahydro-3H-1,3-benzothiazol-2-one has a molecular weight of 198.29 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-4,5,6,7-tetrahydro-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 83880356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).