1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine;dihydrochloride

C9H16Cl2N2S — CID 50988302

IUPAC1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine;dihydrochloride
SMILESCC(N)c1nc2c(s1)CCCC2.Cl.Cl
InChIInChI=1S/C9H14N2S.2ClH/c1-6(10)9-11-7-4-2-3-5-8(7)12-9;;/h6H,2-5,10H2,1H3;2*1H
InChIKeyMKNOLZJGXGZHIP-UHFFFAOYSA-N
MW255.21 g/mol
LogP2.89
Rot. Bonds1

About 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine;dihydrochloride

1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine;dihydrochloride (PubChem CID 50988302) has the molecular formula C9H16Cl2N2S and a molecular weight of 255.21 g/mol. Its IUPAC name is 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine;dihydrochloride.

Molecular Properties

Compound Name1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine;dihydrochloride
PubChem CID50988302
Molecular FormulaC9H16Cl2N2S
Molecular Weight255.21 g/mol
Exact Mass254.04
IUPAC Name1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine;dihydrochloride
SMILESCC(N)c1nc2c(s1)CCCC2.Cl.Cl
InChIInChI=1S/C9H14N2S.2ClH/c1-6(10)9-11-7-4-2-3-5-8(7)12-9;;/h6H,2-5,10H2,1H3;2*1H
InChIKeyMKNOLZJGXGZHIP-UHFFFAOYSA-N
XLogP2.89
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.21
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine;dihydrochloride?
The IUPAC name of 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine;dihydrochloride (CID 50988302) is 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine;dihydrochloride.
What is the SMILES notation for 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine;dihydrochloride?
The canonical SMILES for 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine;dihydrochloride is CC(N)c1nc2c(s1)CCCC2.Cl.Cl.
What is the InChIKey of 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine;dihydrochloride?
The InChIKey is MKNOLZJGXGZHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S.2ClH/c1-6(10)9-11-7-4-2-3-5-8(7)12-9;;/h6H,2-5,10H2,1H3;2*1H.
What are the key properties of 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine;dihydrochloride?
1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine;dihydrochloride has a molecular weight of 255.21 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine;dihydrochloride is sourced from PubChem (CID 50988302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).