6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine;dihydrochloride

C10H21Cl2N3S — CID 69036823

IUPAC6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine;dihydrochloride
SMILESCCCNC1CCC2=C(C1)SC(N)N2.Cl.Cl
InChIInChI=1S/C10H19N3S.2ClH/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8;;/h7,10,12-13H,2-6,11H2,1H3;2*1H
InChIKeyJYPYGIZTOBTSFT-UHFFFAOYSA-N
MW286.27 g/mol
LogP2.17
Rot. Bonds3

About 6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine;dihydrochloride

6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine;dihydrochloride (PubChem CID 69036823) has the molecular formula C10H21Cl2N3S and a molecular weight of 286.27 g/mol. Its IUPAC name is 6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine;dihydrochloride.

Molecular Properties

Compound Name6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine;dihydrochloride
PubChem CID69036823
Molecular FormulaC10H21Cl2N3S
Molecular Weight286.27 g/mol
Exact Mass285.08
IUPAC Name6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine;dihydrochloride
SMILESCCCNC1CCC2=C(C1)SC(N)N2.Cl.Cl
InChIInChI=1S/C10H19N3S.2ClH/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8;;/h7,10,12-13H,2-6,11H2,1H3;2*1H
InChIKeyJYPYGIZTOBTSFT-UHFFFAOYSA-N
XLogP2.17
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.27
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine;dihydrochloride?
The IUPAC name of 6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine;dihydrochloride (CID 69036823) is 6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine;dihydrochloride.
What is the SMILES notation for 6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine;dihydrochloride?
The canonical SMILES for 6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine;dihydrochloride is CCCNC1CCC2=C(C1)SC(N)N2.Cl.Cl.
What is the InChIKey of 6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine;dihydrochloride?
The InChIKey is JYPYGIZTOBTSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3S.2ClH/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8;;/h7,10,12-13H,2-6,11H2,1H3;2*1H.
What are the key properties of 6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine;dihydrochloride?
6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine;dihydrochloride has a molecular weight of 286.27 g/mol, XLogP of 2.17, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine;dihydrochloride is sourced from PubChem (CID 69036823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).