2-N-(4-methylcyclohexyl)-1,3-benzothiazole-2,6-diamine

C14H19N3S — CID 63231366

IUPAC2-N-(4-methylcyclohexyl)-1,3-benzothiazole-2,6-diamine
SMILESCC1CCC(Nc2nc3ccc(N)cc3s2)CC1
InChIInChI=1S/C14H19N3S/c1-9-2-5-11(6-3-9)16-14-17-12-7-4-10(15)8-13(12)18-14/h4,7-9,11H,2-3,5-6,15H2,1H3,(H,16,17)
InChIKeyYFBNRUVHMMBBKP-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.87
Rot. Bonds2

About 2-N-(4-methylcyclohexyl)-1,3-benzothiazole-2,6-diamine

2-N-(4-methylcyclohexyl)-1,3-benzothiazole-2,6-diamine (PubChem CID 63231366) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 2-N-(4-methylcyclohexyl)-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-methylcyclohexyl)-1,3-benzothiazole-2,6-diamine
PubChem CID63231366
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name2-N-(4-methylcyclohexyl)-1,3-benzothiazole-2,6-diamine
SMILESCC1CCC(Nc2nc3ccc(N)cc3s2)CC1
InChIInChI=1S/C14H19N3S/c1-9-2-5-11(6-3-9)16-14-17-12-7-4-10(15)8-13(12)18-14/h4,7-9,11H,2-3,5-6,15H2,1H3,(H,16,17)
InChIKeyYFBNRUVHMMBBKP-UHFFFAOYSA-N
XLogP3.87
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.87
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-(4-methylcyclohexyl)-1,3-benzothiazole-2,6-diamine?
The IUPAC name of 2-N-(4-methylcyclohexyl)-1,3-benzothiazole-2,6-diamine (CID 63231366) is 2-N-(4-methylcyclohexyl)-1,3-benzothiazole-2,6-diamine.
What is the SMILES notation for 2-N-(4-methylcyclohexyl)-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for 2-N-(4-methylcyclohexyl)-1,3-benzothiazole-2,6-diamine is CC1CCC(Nc2nc3ccc(N)cc3s2)CC1.
What is the InChIKey of 2-N-(4-methylcyclohexyl)-1,3-benzothiazole-2,6-diamine?
The InChIKey is YFBNRUVHMMBBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-9-2-5-11(6-3-9)16-14-17-12-7-4-10(15)8-13(12)18-14/h4,7-9,11H,2-3,5-6,15H2,1H3,(H,16,17).
What are the key properties of 2-N-(4-methylcyclohexyl)-1,3-benzothiazole-2,6-diamine?
2-N-(4-methylcyclohexyl)-1,3-benzothiazole-2,6-diamine has a molecular weight of 261.39 g/mol, XLogP of 3.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-methylcyclohexyl)-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 63231366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).