2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine;hydrochloride

C7H14ClN3S — CID 161283039

IUPAC2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine;hydrochloride
SMILESCl.NC1CCC2=C(C1)SC(N)N2
InChIInChI=1S/C7H13N3S.ClH/c8-4-1-2-5-6(3-4)11-7(9)10-5;/h4,7,10H,1-3,8-9H2;1H
InChIKeyCYUYGIGBSLJGCC-UHFFFAOYSA-N
MW207.73 g/mol
LogP0.71
Rot. Bonds

About 2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine;hydrochloride

2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine;hydrochloride (PubChem CID 161283039) has the molecular formula C7H14ClN3S and a molecular weight of 207.73 g/mol. Its IUPAC name is 2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine;hydrochloride.

Molecular Properties

Compound Name2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine;hydrochloride
PubChem CID161283039
Molecular FormulaC7H14ClN3S
Molecular Weight207.73 g/mol
Exact Mass207.06
IUPAC Name2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine;hydrochloride
SMILESCl.NC1CCC2=C(C1)SC(N)N2
InChIInChI=1S/C7H13N3S.ClH/c8-4-1-2-5-6(3-4)11-7(9)10-5;/h4,7,10H,1-3,8-9H2;1H
InChIKeyCYUYGIGBSLJGCC-UHFFFAOYSA-N
XLogP0.71
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.73
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine;hydrochloride?
The IUPAC name of 2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine;hydrochloride (CID 161283039) is 2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine;hydrochloride.
What is the SMILES notation for 2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine;hydrochloride?
The canonical SMILES for 2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine;hydrochloride is Cl.NC1CCC2=C(C1)SC(N)N2.
What is the InChIKey of 2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine;hydrochloride?
The InChIKey is CYUYGIGBSLJGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3S.ClH/c8-4-1-2-5-6(3-4)11-7(9)10-5;/h4,7,10H,1-3,8-9H2;1H.
What are the key properties of 2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine;hydrochloride?
2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine;hydrochloride has a molecular weight of 207.73 g/mol, XLogP of 0.71, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine;hydrochloride is sourced from PubChem (CID 161283039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).