3-(1,3-benzothiazol-3-ium-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine chloride

C15H15ClN2S2 — CID 136505013

IUPAC3-(1,3-benzothiazol-3-ium-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine chloride
SMILESNc1sc2c(c1-c1[nH+]c3ccccc3s1)CCCC2.[Cl-]
InChIInChI=1S/C15H14N2S2.ClH/c16-14-13(9-5-1-3-7-11(9)18-14)15-17-10-6-2-4-8-12(10)19-15;/h2,4,6,8H,1,3,5,7,16H2;1H
InChIKeyANHCWCFDDFUPBG-UHFFFAOYSA-N
MW322.89 g/mol
LogP0.91
Rot. Bonds1

About 3-(1,3-benzothiazol-3-ium-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine chloride

3-(1,3-benzothiazol-3-ium-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine chloride (PubChem CID 136505013) has the molecular formula C15H15ClN2S2 and a molecular weight of 322.89 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-3-ium-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine chloride.

Molecular Properties

Compound Name3-(1,3-benzothiazol-3-ium-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine chloride
PubChem CID136505013
Molecular FormulaC15H15ClN2S2
Molecular Weight322.89 g/mol
Exact Mass322.04
IUPAC Name3-(1,3-benzothiazol-3-ium-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine chloride
SMILESNc1sc2c(c1-c1[nH+]c3ccccc3s1)CCCC2.[Cl-]
InChIInChI=1S/C15H14N2S2.ClH/c16-14-13(9-5-1-3-7-11(9)18-14)15-17-10-6-2-4-8-12(10)19-15;/h2,4,6,8H,1,3,5,7,16H2;1H
InChIKeyANHCWCFDDFUPBG-UHFFFAOYSA-N
XLogP0.91
TPSA40.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.89
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(1,3-benzothiazol-3-ium-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine chloride with MolForge

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Related Compounds

3-pyridin-4-yl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 45117633
3-(1-benzofuran-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 91137001
3-(furan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-amine
CID 82366390
3-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 82366265
3-(2,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 82366303
3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-amine
CID 43145465
3-(6-chloro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 79525122
3-(4-methyl-1,3-benzoxazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 61037952
3-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-amine
CID 62733376
3-(2-methyl-1,2,4-triazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 62696246
benzoyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 139994449
3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-amine
CID 62716314

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-3-ium-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine chloride?
The IUPAC name of 3-(1,3-benzothiazol-3-ium-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine chloride (CID 136505013) is 3-(1,3-benzothiazol-3-ium-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine chloride.
What is the SMILES notation for 3-(1,3-benzothiazol-3-ium-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine chloride?
The canonical SMILES for 3-(1,3-benzothiazol-3-ium-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine chloride is Nc1sc2c(c1-c1[nH+]c3ccccc3s1)CCCC2.[Cl-].
What is the InChIKey of 3-(1,3-benzothiazol-3-ium-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine chloride?
The InChIKey is ANHCWCFDDFUPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2S2.ClH/c16-14-13(9-5-1-3-7-11(9)18-14)15-17-10-6-2-4-8-12(10)19-15;/h2,4,6,8H,1,3,5,7,16H2;1H.
What are the key properties of 3-(1,3-benzothiazol-3-ium-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine chloride?
3-(1,3-benzothiazol-3-ium-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine chloride has a molecular weight of 322.89 g/mol, XLogP of 0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-3-ium-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine chloride is sourced from PubChem (CID 136505013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).