2-N-(3-propoxypropyl)-1,3-benzothiazole-2,6-diamine

C13H19N3OS — CID 82940537

IUPAC2-N-(3-propoxypropyl)-1,3-benzothiazole-2,6-diamine
SMILESCCCOCCCNc1nc2ccc(N)cc2s1
InChIInChI=1S/C13H19N3OS/c1-2-7-17-8-3-6-15-13-16-11-5-4-10(14)9-12(11)18-13/h4-5,9H,2-3,6-8,14H2,1H3,(H,15,16)
InChIKeyMLAZGHFBAYGXMB-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.11
Rot. Bonds7

About 2-N-(3-propoxypropyl)-1,3-benzothiazole-2,6-diamine

2-N-(3-propoxypropyl)-1,3-benzothiazole-2,6-diamine (PubChem CID 82940537) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-N-(3-propoxypropyl)-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound Name2-N-(3-propoxypropyl)-1,3-benzothiazole-2,6-diamine
PubChem CID82940537
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name2-N-(3-propoxypropyl)-1,3-benzothiazole-2,6-diamine
SMILESCCCOCCCNc1nc2ccc(N)cc2s1
InChIInChI=1S/C13H19N3OS/c1-2-7-17-8-3-6-15-13-16-11-5-4-10(14)9-12(11)18-13/h4-5,9H,2-3,6-8,14H2,1H3,(H,15,16)
InChIKeyMLAZGHFBAYGXMB-UHFFFAOYSA-N
XLogP3.11
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-N-(3-propoxypropyl)-1,3-benzothiazol-2-amine
CID 82943869
2-N-(4-methylpentyl)-1,3-benzothiazole-2,6-diamine
CID 55175156
2-N-(3-methylsulfanylpropyl)-1,3-benzothiazole-2,6-diamine
CID 63983124
6-ethoxy-N-(3-ethoxypropyl)-1,3-benzothiazol-2-amine
CID 79518936
N-(2-butoxyethyl)-6-chloro-1,3-benzothiazol-2-amine
CID 79526073
2-N-(3-propoxypropyl)-1,3-benzoxazole-2,6-diamine
CID 82941930
2-N-(2-ethoxy-2-methylpropyl)-1,3-benzothiazole-2,6-diamine
CID 114940589
6-methyl-N-pentyl-1,3-benzothiazol-2-amine
CID 79142327
2-[(6-amino-1,3-benzothiazol-2-yl)amino]ethylurea
CID 83115817
2-N-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-benzothiazole-2,6-diamine
CID 114515038
2-N-[2-(dimethylamino)-2-methylpropyl]-1,3-benzothiazole-2,6-diamine
CID 63231257
N'-(6-ethoxy-1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 82191696

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-propoxypropyl)-1,3-benzothiazole-2,6-diamine?
The IUPAC name of 2-N-(3-propoxypropyl)-1,3-benzothiazole-2,6-diamine (CID 82940537) is 2-N-(3-propoxypropyl)-1,3-benzothiazole-2,6-diamine.
What is the SMILES notation for 2-N-(3-propoxypropyl)-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for 2-N-(3-propoxypropyl)-1,3-benzothiazole-2,6-diamine is CCCOCCCNc1nc2ccc(N)cc2s1.
What is the InChIKey of 2-N-(3-propoxypropyl)-1,3-benzothiazole-2,6-diamine?
The InChIKey is MLAZGHFBAYGXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-2-7-17-8-3-6-15-13-16-11-5-4-10(14)9-12(11)18-13/h4-5,9H,2-3,6-8,14H2,1H3,(H,15,16).
What are the key properties of 2-N-(3-propoxypropyl)-1,3-benzothiazole-2,6-diamine?
2-N-(3-propoxypropyl)-1,3-benzothiazole-2,6-diamine has a molecular weight of 265.38 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-propoxypropyl)-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 82940537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).