6-N-propyl-5,6,7,7a-tetrahydro-1,3-benzothiazole-2,6-diamine;dihydroiodide

C10H19I2N3S — CID 140503854

IUPAC6-N-propyl-5,6,7,7a-tetrahydro-1,3-benzothiazole-2,6-diamine;dihydroiodide
SMILESCCCNC1CC=C2N=C(N)SC2C1.I.I
InChIInChI=1S/C10H17N3S.2HI/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8;;/h4,7,9,12H,2-3,5-6H2,1H3,(H2,11,13);2*1H
InChIKeyLHTXRQPIGHYHQE-UHFFFAOYSA-N
MW467.16 g/mol
LogP2.70
Rot. Bonds3

About 6-N-propyl-5,6,7,7a-tetrahydro-1,3-benzothiazole-2,6-diamine;dihydroiodide

6-N-propyl-5,6,7,7a-tetrahydro-1,3-benzothiazole-2,6-diamine;dihydroiodide (PubChem CID 140503854) has the molecular formula C10H19I2N3S and a molecular weight of 467.16 g/mol. Its IUPAC name is 6-N-propyl-5,6,7,7a-tetrahydro-1,3-benzothiazole-2,6-diamine;dihydroiodide.

Molecular Properties

Compound Name6-N-propyl-5,6,7,7a-tetrahydro-1,3-benzothiazole-2,6-diamine;dihydroiodide
PubChem CID140503854
Molecular FormulaC10H19I2N3S
Molecular Weight467.16 g/mol
Exact Mass466.94
IUPAC Name6-N-propyl-5,6,7,7a-tetrahydro-1,3-benzothiazole-2,6-diamine;dihydroiodide
SMILESCCCNC1CC=C2N=C(N)SC2C1.I.I
InChIInChI=1S/C10H17N3S.2HI/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8;;/h4,7,9,12H,2-3,5-6H2,1H3,(H2,11,13);2*1H
InChIKeyLHTXRQPIGHYHQE-UHFFFAOYSA-N
XLogP2.70
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.16
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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CID 57021708
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CID 145050238
(1R)-1-N-propylcyclohex-3-ene-1,3-diamine
CID 141400748
(1S)-4-tert-butyl-N-propylcyclohex-3-en-1-amine
CID 165018012
6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydroiodide
CID 131853542
azane;N-propylcyclohexanamine
CID 19368218
N-propylcyclohexanamine;hydrochloride
CID 17370003
3-(3-chlorothiophen-2-yl)-N-propylcycloheptan-1-amine
CID 107360797
2-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propylpiperidin-4-amine
CID 54976397
methoxymethane;2-methyl-N-propylpiperidin-4-amine
CID 142432354
4,7-dimethoxy-N-propyl-2,3-dihydro-1H-inden-2-amine
CID 12773157
8-[(2-methyl-1,3-thiazol-5-yl)methyl]-N-propyl-8-azabicyclo[3.2.1]octan-3-amine
CID 55107249

Frequently Asked Questions

What is the IUPAC name of 6-N-propyl-5,6,7,7a-tetrahydro-1,3-benzothiazole-2,6-diamine;dihydroiodide?
The IUPAC name of 6-N-propyl-5,6,7,7a-tetrahydro-1,3-benzothiazole-2,6-diamine;dihydroiodide (CID 140503854) is 6-N-propyl-5,6,7,7a-tetrahydro-1,3-benzothiazole-2,6-diamine;dihydroiodide.
What is the SMILES notation for 6-N-propyl-5,6,7,7a-tetrahydro-1,3-benzothiazole-2,6-diamine;dihydroiodide?
The canonical SMILES for 6-N-propyl-5,6,7,7a-tetrahydro-1,3-benzothiazole-2,6-diamine;dihydroiodide is CCCNC1CC=C2N=C(N)SC2C1.I.I.
What is the InChIKey of 6-N-propyl-5,6,7,7a-tetrahydro-1,3-benzothiazole-2,6-diamine;dihydroiodide?
The InChIKey is LHTXRQPIGHYHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3S.2HI/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8;;/h4,7,9,12H,2-3,5-6H2,1H3,(H2,11,13);2*1H.
What are the key properties of 6-N-propyl-5,6,7,7a-tetrahydro-1,3-benzothiazole-2,6-diamine;dihydroiodide?
6-N-propyl-5,6,7,7a-tetrahydro-1,3-benzothiazole-2,6-diamine;dihydroiodide has a molecular weight of 467.16 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-propyl-5,6,7,7a-tetrahydro-1,3-benzothiazole-2,6-diamine;dihydroiodide is sourced from PubChem (CID 140503854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).