5-N-(2,2,3,3-tetramethylcyclopropyl)-1,3-benzothiazole-4,5-diamine

C14H19N3S — CID 79352825

IUPAC5-N-(2,2,3,3-tetramethylcyclopropyl)-1,3-benzothiazole-4,5-diamine
SMILESCC1(C)C(Nc2ccc3scnc3c2N)C1(C)C
InChIInChI=1S/C14H19N3S/c1-13(2)12(14(13,3)4)17-8-5-6-9-11(10(8)15)16-7-18-9/h5-7,12,17H,15H2,1-4H3
InChIKeyJYMKLJNHMUPZLC-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.72
Rot. Bonds2

About 5-N-(2,2,3,3-tetramethylcyclopropyl)-1,3-benzothiazole-4,5-diamine

5-N-(2,2,3,3-tetramethylcyclopropyl)-1,3-benzothiazole-4,5-diamine (PubChem CID 79352825) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 5-N-(2,2,3,3-tetramethylcyclopropyl)-1,3-benzothiazole-4,5-diamine.

Molecular Properties

Compound Name5-N-(2,2,3,3-tetramethylcyclopropyl)-1,3-benzothiazole-4,5-diamine
PubChem CID79352825
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name5-N-(2,2,3,3-tetramethylcyclopropyl)-1,3-benzothiazole-4,5-diamine
SMILESCC1(C)C(Nc2ccc3scnc3c2N)C1(C)C
InChIInChI=1S/C14H19N3S/c1-13(2)12(14(13,3)4)17-8-5-6-9-11(10(8)15)16-7-18-9/h5-7,12,17H,15H2,1-4H3
InChIKeyJYMKLJNHMUPZLC-UHFFFAOYSA-N
XLogP3.72
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 ≤ 53.72
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-(2,2,3,3-tetramethylcyclopropyl)-1,3-benzothiazole-4,5-diamine?
The IUPAC name of 5-N-(2,2,3,3-tetramethylcyclopropyl)-1,3-benzothiazole-4,5-diamine (CID 79352825) is 5-N-(2,2,3,3-tetramethylcyclopropyl)-1,3-benzothiazole-4,5-diamine.
What is the SMILES notation for 5-N-(2,2,3,3-tetramethylcyclopropyl)-1,3-benzothiazole-4,5-diamine?
The canonical SMILES for 5-N-(2,2,3,3-tetramethylcyclopropyl)-1,3-benzothiazole-4,5-diamine is CC1(C)C(Nc2ccc3scnc3c2N)C1(C)C.
What is the InChIKey of 5-N-(2,2,3,3-tetramethylcyclopropyl)-1,3-benzothiazole-4,5-diamine?
The InChIKey is JYMKLJNHMUPZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-13(2)12(14(13,3)4)17-8-5-6-9-11(10(8)15)16-7-18-9/h5-7,12,17H,15H2,1-4H3.
What are the key properties of 5-N-(2,2,3,3-tetramethylcyclopropyl)-1,3-benzothiazole-4,5-diamine?
5-N-(2,2,3,3-tetramethylcyclopropyl)-1,3-benzothiazole-4,5-diamine has a molecular weight of 261.39 g/mol, XLogP of 3.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2,2,3,3-tetramethylcyclopropyl)-1,3-benzothiazole-4,5-diamine is sourced from PubChem (CID 79352825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).