4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-amine chloride

C7H11ClN2S — CID 135939250

IUPAC4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-amine chloride
SMILESNc1[nH+]c2c(s1)CCCC2.[Cl-]
InChIInChI=1S/C7H10N2S.ClH/c8-7-9-5-3-1-2-4-6(5)10-7;/h1-4H2,(H2,8,9);1H
InChIKeyCLQLOFQYFKYTJP-UHFFFAOYSA-N
MW190.70 g/mol
LogP-1.97
Rot. Bonds

About 4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-amine chloride

4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-amine chloride (PubChem CID 135939250) has the molecular formula C7H11ClN2S and a molecular weight of 190.70 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-amine chloride.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-amine chloride
PubChem CID135939250
Molecular FormulaC7H11ClN2S
Molecular Weight190.70 g/mol
Exact Mass190.03
IUPAC Name4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-amine chloride
SMILESNc1[nH+]c2c(s1)CCCC2.[Cl-]
InChIInChI=1S/C7H10N2S.ClH/c8-7-9-5-3-1-2-4-6(5)10-7;/h1-4H2,(H2,8,9);1H
InChIKeyCLQLOFQYFKYTJP-UHFFFAOYSA-N
XLogP-1.97
TPSA40.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.70
LogP ≤ 5-1.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-thia-3-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-amine iodide
CID 135881787
2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-4-ium-9-amine
CID 7071102
(9S)-9-methyl-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinolin-6-ium-11-amine
CID 6924983
3-(1,3-benzothiazol-3-ium-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine chloride
CID 136505013
5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-amine;hydroiodide
CID 11659373
3-deuterio-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 118151137
15,16-dibromo-17-thiabicyclo[12.2.1]heptadeca-1(16),14-diene
CID 10525488
3-(aminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 145481792
3-pyridin-4-yl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 45117633
6-amino-N-(4-methylphenyl)-4-thia-2-azoniatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide
CID 4749843
3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
CID 82398824
2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile
CID 601417

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-amine chloride?
The IUPAC name of 4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-amine chloride (CID 135939250) is 4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-amine chloride.
What is the SMILES notation for 4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-amine chloride?
The canonical SMILES for 4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-amine chloride is Nc1[nH+]c2c(s1)CCCC2.[Cl-].
What is the InChIKey of 4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-amine chloride?
The InChIKey is CLQLOFQYFKYTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2S.ClH/c8-7-9-5-3-1-2-4-6(5)10-7;/h1-4H2,(H2,8,9);1H.
What are the key properties of 4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-amine chloride?
4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-amine chloride has a molecular weight of 190.70 g/mol, XLogP of -1.97, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-amine chloride is sourced from PubChem (CID 135939250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).