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

C15H21N3S — CID 64748026

IUPAC2-N-(3-ethylcyclohexyl)-1,3-benzothiazole-2,6-diamine
SMILESCCC1CCCC(Nc2nc3ccc(N)cc3s2)C1
InChIInChI=1S/C15H21N3S/c1-2-10-4-3-5-12(8-10)17-15-18-13-7-6-11(16)9-14(13)19-15/h6-7,9-10,12H,2-5,8,16H2,1H3,(H,17,18)
InChIKeyBKWXLZPQUXMYJL-UHFFFAOYSA-N
MW275.42 g/mol
LogP4.26
Rot. Bonds3

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

2-N-(3-ethylcyclohexyl)-1,3-benzothiazole-2,6-diamine (PubChem CID 64748026) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is 2-N-(3-ethylcyclohexyl)-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound Name2-N-(3-ethylcyclohexyl)-1,3-benzothiazole-2,6-diamine
PubChem CID64748026
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC Name2-N-(3-ethylcyclohexyl)-1,3-benzothiazole-2,6-diamine
SMILESCCC1CCCC(Nc2nc3ccc(N)cc3s2)C1
InChIInChI=1S/C15H21N3S/c1-2-10-4-3-5-12(8-10)17-15-18-13-7-6-11(16)9-14(13)19-15/h6-7,9-10,12H,2-5,8,16H2,1H3,(H,17,18)
InChIKeyBKWXLZPQUXMYJL-UHFFFAOYSA-N
XLogP4.26
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3-ethylcyclohexyl)-1,3-benzothiazole-2,6-diamine?
The IUPAC name of 2-N-(3-ethylcyclohexyl)-1,3-benzothiazole-2,6-diamine (CID 64748026) is 2-N-(3-ethylcyclohexyl)-1,3-benzothiazole-2,6-diamine.
What is the SMILES notation for 2-N-(3-ethylcyclohexyl)-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for 2-N-(3-ethylcyclohexyl)-1,3-benzothiazole-2,6-diamine is CCC1CCCC(Nc2nc3ccc(N)cc3s2)C1.
What is the InChIKey of 2-N-(3-ethylcyclohexyl)-1,3-benzothiazole-2,6-diamine?
The InChIKey is BKWXLZPQUXMYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-2-10-4-3-5-12(8-10)17-15-18-13-7-6-11(16)9-14(13)19-15/h6-7,9-10,12H,2-5,8,16H2,1H3,(H,17,18).
What are the key properties of 2-N-(3-ethylcyclohexyl)-1,3-benzothiazole-2,6-diamine?
2-N-(3-ethylcyclohexyl)-1,3-benzothiazole-2,6-diamine has a molecular weight of 275.42 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-ethylcyclohexyl)-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 64748026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).