6-N-[4-(4,4-dimethylcyclohexyl)phenyl]-1,3-benzothiazole-2,6-diamine

C21H25N3S — CID 167300097

IUPAC6-N-[4-(4,4-dimethylcyclohexyl)phenyl]-1,3-benzothiazole-2,6-diamine
SMILESCC1(C)CCC(c2ccc(Nc3ccc4nc(N)sc4c3)cc2)CC1
InChIInChI=1S/C21H25N3S/c1-21(2)11-9-15(10-12-21)14-3-5-16(6-4-14)23-17-7-8-18-19(13-17)25-20(22)24-18/h3-8,13,15,23H,9-12H2,1-2H3,(H2,22,24)
InChIKeyJRMDXIQQQXZLFR-UHFFFAOYSA-N
MW351.52 g/mol
LogP6.31
Rot. Bonds3

About 6-N-[4-(4,4-dimethylcyclohexyl)phenyl]-1,3-benzothiazole-2,6-diamine

6-N-[4-(4,4-dimethylcyclohexyl)phenyl]-1,3-benzothiazole-2,6-diamine (PubChem CID 167300097) has the molecular formula C21H25N3S and a molecular weight of 351.52 g/mol. Its IUPAC name is 6-N-[4-(4,4-dimethylcyclohexyl)phenyl]-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound Name6-N-[4-(4,4-dimethylcyclohexyl)phenyl]-1,3-benzothiazole-2,6-diamine
PubChem CID167300097
Molecular FormulaC21H25N3S
Molecular Weight351.52 g/mol
Exact Mass351.18
IUPAC Name6-N-[4-(4,4-dimethylcyclohexyl)phenyl]-1,3-benzothiazole-2,6-diamine
SMILESCC1(C)CCC(c2ccc(Nc3ccc4nc(N)sc4c3)cc2)CC1
InChIInChI=1S/C21H25N3S/c1-21(2)11-9-15(10-12-21)14-3-5-16(6-4-14)23-17-7-8-18-19(13-17)25-20(22)24-18/h3-8,13,15,23H,9-12H2,1-2H3,(H2,22,24)
InChIKeyJRMDXIQQQXZLFR-UHFFFAOYSA-N
XLogP6.31
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.52
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-N-[4-(4,4-dimethylcyclohexyl)phenyl]-1,3-benzothiazole-2,6-diamine?
The IUPAC name of 6-N-[4-(4,4-dimethylcyclohexyl)phenyl]-1,3-benzothiazole-2,6-diamine (CID 167300097) is 6-N-[4-(4,4-dimethylcyclohexyl)phenyl]-1,3-benzothiazole-2,6-diamine.
What is the SMILES notation for 6-N-[4-(4,4-dimethylcyclohexyl)phenyl]-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for 6-N-[4-(4,4-dimethylcyclohexyl)phenyl]-1,3-benzothiazole-2,6-diamine is CC1(C)CCC(c2ccc(Nc3ccc4nc(N)sc4c3)cc2)CC1.
What is the InChIKey of 6-N-[4-(4,4-dimethylcyclohexyl)phenyl]-1,3-benzothiazole-2,6-diamine?
The InChIKey is JRMDXIQQQXZLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3S/c1-21(2)11-9-15(10-12-21)14-3-5-16(6-4-14)23-17-7-8-18-19(13-17)25-20(22)24-18/h3-8,13,15,23H,9-12H2,1-2H3,(H2,22,24).
What are the key properties of 6-N-[4-(4,4-dimethylcyclohexyl)phenyl]-1,3-benzothiazole-2,6-diamine?
6-N-[4-(4,4-dimethylcyclohexyl)phenyl]-1,3-benzothiazole-2,6-diamine has a molecular weight of 351.52 g/mol, XLogP of 6.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[4-(4,4-dimethylcyclohexyl)phenyl]-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 167300097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).