5-N-cyclopropyl-5-N-ethyl-1,3-benzothiazole-4,5-diamine

C12H15N3S — CID 43451401

IUPAC5-N-cyclopropyl-5-N-ethyl-1,3-benzothiazole-4,5-diamine
SMILESCCN(c1ccc2scnc2c1N)C1CC1
InChIInChI=1S/C12H15N3S/c1-2-15(8-3-4-8)9-5-6-10-12(11(9)13)14-7-16-10/h5-8H,2-4,13H2,1H3
InChIKeyGYNVVHPCNPDIDR-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.87
Rot. Bonds3

About 5-N-cyclopropyl-5-N-ethyl-1,3-benzothiazole-4,5-diamine

5-N-cyclopropyl-5-N-ethyl-1,3-benzothiazole-4,5-diamine (PubChem CID 43451401) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 5-N-cyclopropyl-5-N-ethyl-1,3-benzothiazole-4,5-diamine.

Molecular Properties

Compound Name5-N-cyclopropyl-5-N-ethyl-1,3-benzothiazole-4,5-diamine
PubChem CID43451401
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name5-N-cyclopropyl-5-N-ethyl-1,3-benzothiazole-4,5-diamine
SMILESCCN(c1ccc2scnc2c1N)C1CC1
InChIInChI=1S/C12H15N3S/c1-2-15(8-3-4-8)9-5-6-10-12(11(9)13)14-7-16-10/h5-8H,2-4,13H2,1H3
InChIKeyGYNVVHPCNPDIDR-UHFFFAOYSA-N
XLogP2.87
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.87
H-Bond Donors ≤ 51
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-cyclopropyl-5-N-ethyl-1,3-benzothiazole-4,5-diamine?
The IUPAC name of 5-N-cyclopropyl-5-N-ethyl-1,3-benzothiazole-4,5-diamine (CID 43451401) is 5-N-cyclopropyl-5-N-ethyl-1,3-benzothiazole-4,5-diamine.
What is the SMILES notation for 5-N-cyclopropyl-5-N-ethyl-1,3-benzothiazole-4,5-diamine?
The canonical SMILES for 5-N-cyclopropyl-5-N-ethyl-1,3-benzothiazole-4,5-diamine is CCN(c1ccc2scnc2c1N)C1CC1.
What is the InChIKey of 5-N-cyclopropyl-5-N-ethyl-1,3-benzothiazole-4,5-diamine?
The InChIKey is GYNVVHPCNPDIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c1-2-15(8-3-4-8)9-5-6-10-12(11(9)13)14-7-16-10/h5-8H,2-4,13H2,1H3.
What are the key properties of 5-N-cyclopropyl-5-N-ethyl-1,3-benzothiazole-4,5-diamine?
5-N-cyclopropyl-5-N-ethyl-1,3-benzothiazole-4,5-diamine has a molecular weight of 233.34 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-cyclopropyl-5-N-ethyl-1,3-benzothiazole-4,5-diamine is sourced from PubChem (CID 43451401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).