5-N-(4-ethylphenyl)-2-methyl-1,3-benzothiazole-5,6-diamine

C16H17N3S — CID 43450577

IUPAC5-N-(4-ethylphenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
SMILESCCc1ccc(Nc2cc3nc(C)sc3cc2N)cc1
InChIInChI=1S/C16H17N3S/c1-3-11-4-6-12(7-5-11)19-14-9-15-16(8-13(14)17)20-10(2)18-15/h4-9,19H,3,17H2,1-2H3
InChIKeyZCBAKBHWEFTEEF-UHFFFAOYSA-N
MW283.40 g/mol
LogP4.49
Rot. Bonds3

About 5-N-(4-ethylphenyl)-2-methyl-1,3-benzothiazole-5,6-diamine

5-N-(4-ethylphenyl)-2-methyl-1,3-benzothiazole-5,6-diamine (PubChem CID 43450577) has the molecular formula C16H17N3S and a molecular weight of 283.40 g/mol. Its IUPAC name is 5-N-(4-ethylphenyl)-2-methyl-1,3-benzothiazole-5,6-diamine.

Molecular Properties

Compound Name5-N-(4-ethylphenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
PubChem CID43450577
Molecular FormulaC16H17N3S
Molecular Weight283.40 g/mol
Exact Mass283.11
IUPAC Name5-N-(4-ethylphenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
SMILESCCc1ccc(Nc2cc3nc(C)sc3cc2N)cc1
InChIInChI=1S/C16H17N3S/c1-3-11-4-6-12(7-5-11)19-14-9-15-16(8-13(14)17)20-10(2)18-15/h4-9,19H,3,17H2,1-2H3
InChIKeyZCBAKBHWEFTEEF-UHFFFAOYSA-N
XLogP4.49
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 54.49
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 5-N-(4-ethylphenyl)-2-methyl-1,3-benzothiazole-5,6-diamine?
The IUPAC name of 5-N-(4-ethylphenyl)-2-methyl-1,3-benzothiazole-5,6-diamine (CID 43450577) is 5-N-(4-ethylphenyl)-2-methyl-1,3-benzothiazole-5,6-diamine.
What is the SMILES notation for 5-N-(4-ethylphenyl)-2-methyl-1,3-benzothiazole-5,6-diamine?
The canonical SMILES for 5-N-(4-ethylphenyl)-2-methyl-1,3-benzothiazole-5,6-diamine is CCc1ccc(Nc2cc3nc(C)sc3cc2N)cc1.
What is the InChIKey of 5-N-(4-ethylphenyl)-2-methyl-1,3-benzothiazole-5,6-diamine?
The InChIKey is ZCBAKBHWEFTEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S/c1-3-11-4-6-12(7-5-11)19-14-9-15-16(8-13(14)17)20-10(2)18-15/h4-9,19H,3,17H2,1-2H3.
What are the key properties of 5-N-(4-ethylphenyl)-2-methyl-1,3-benzothiazole-5,6-diamine?
5-N-(4-ethylphenyl)-2-methyl-1,3-benzothiazole-5,6-diamine has a molecular weight of 283.40 g/mol, XLogP of 4.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(4-ethylphenyl)-2-methyl-1,3-benzothiazole-5,6-diamine is sourced from PubChem (CID 43450577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).