4-N-(1,2-benzothiazol-3-yl)cyclohexane-1,4-diamine;hydrochloride

C13H18ClN3S — CID 71643897

IUPAC4-N-(1,2-benzothiazol-3-yl)cyclohexane-1,4-diamine;hydrochloride
SMILESCl.NC1CCC(Nc2nsc3ccccc23)CC1
InChIInChI=1S/C13H17N3S.ClH/c14-9-5-7-10(8-6-9)15-13-11-3-1-2-4-12(11)17-16-13;/h1-4,9-10H,5-8,14H2,(H,15,16);1H
InChIKeyCZVWVRUNZVZMCF-UHFFFAOYSA-N
MW283.83 g/mol
LogP3.40
Rot. Bonds2

About 4-N-(1,2-benzothiazol-3-yl)cyclohexane-1,4-diamine;hydrochloride

4-N-(1,2-benzothiazol-3-yl)cyclohexane-1,4-diamine;hydrochloride (PubChem CID 71643897) has the molecular formula C13H18ClN3S and a molecular weight of 283.83 g/mol. Its IUPAC name is 4-N-(1,2-benzothiazol-3-yl)cyclohexane-1,4-diamine;hydrochloride.

Molecular Properties

Compound Name4-N-(1,2-benzothiazol-3-yl)cyclohexane-1,4-diamine;hydrochloride
PubChem CID71643897
Molecular FormulaC13H18ClN3S
Molecular Weight283.83 g/mol
Exact Mass283.09
IUPAC Name4-N-(1,2-benzothiazol-3-yl)cyclohexane-1,4-diamine;hydrochloride
SMILESCl.NC1CCC(Nc2nsc3ccccc23)CC1
InChIInChI=1S/C13H17N3S.ClH/c14-9-5-7-10(8-6-9)15-13-11-3-1-2-4-12(11)17-16-13;/h1-4,9-10H,5-8,14H2,(H,15,16);1H
InChIKeyCZVWVRUNZVZMCF-UHFFFAOYSA-N
XLogP3.40
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.83
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1,2-benzothiazol-3-yl)cyclohexane-1,4-diamine;hydrochloride?
The IUPAC name of 4-N-(1,2-benzothiazol-3-yl)cyclohexane-1,4-diamine;hydrochloride (CID 71643897) is 4-N-(1,2-benzothiazol-3-yl)cyclohexane-1,4-diamine;hydrochloride.
What is the SMILES notation for 4-N-(1,2-benzothiazol-3-yl)cyclohexane-1,4-diamine;hydrochloride?
The canonical SMILES for 4-N-(1,2-benzothiazol-3-yl)cyclohexane-1,4-diamine;hydrochloride is Cl.NC1CCC(Nc2nsc3ccccc23)CC1.
What is the InChIKey of 4-N-(1,2-benzothiazol-3-yl)cyclohexane-1,4-diamine;hydrochloride?
The InChIKey is CZVWVRUNZVZMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S.ClH/c14-9-5-7-10(8-6-9)15-13-11-3-1-2-4-12(11)17-16-13;/h1-4,9-10H,5-8,14H2,(H,15,16);1H.
What are the key properties of 4-N-(1,2-benzothiazol-3-yl)cyclohexane-1,4-diamine;hydrochloride?
4-N-(1,2-benzothiazol-3-yl)cyclohexane-1,4-diamine;hydrochloride has a molecular weight of 283.83 g/mol, XLogP of 3.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,2-benzothiazol-3-yl)cyclohexane-1,4-diamine;hydrochloride is sourced from PubChem (CID 71643897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).