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

C13H17N3S — CID 63990337

IUPAC5-N-(1-cyclopropylpropan-2-yl)-1,3-benzothiazole-4,5-diamine
SMILESCC(CC1CC1)Nc1ccc2scnc2c1N
InChIInChI=1S/C13H17N3S/c1-8(6-9-2-3-9)16-10-4-5-11-13(12(10)14)15-7-17-11/h4-5,7-9,16H,2-3,6,14H2,1H3
InChIKeyCRJPZMHTVWYANS-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.48
Rot. Bonds4

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

5-N-(1-cyclopropylpropan-2-yl)-1,3-benzothiazole-4,5-diamine (PubChem CID 63990337) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 5-N-(1-cyclopropylpropan-2-yl)-1,3-benzothiazole-4,5-diamine.

Molecular Properties

Compound Name5-N-(1-cyclopropylpropan-2-yl)-1,3-benzothiazole-4,5-diamine
PubChem CID63990337
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name5-N-(1-cyclopropylpropan-2-yl)-1,3-benzothiazole-4,5-diamine
SMILESCC(CC1CC1)Nc1ccc2scnc2c1N
InChIInChI=1S/C13H17N3S/c1-8(6-9-2-3-9)16-10-4-5-11-13(12(10)14)15-7-17-11/h4-5,7-9,16H,2-3,6,14H2,1H3
InChIKeyCRJPZMHTVWYANS-UHFFFAOYSA-N
XLogP3.48
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.48
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-(1-cyclopropylpropan-2-yl)-1,3-benzothiazole-4,5-diamine?
The IUPAC name of 5-N-(1-cyclopropylpropan-2-yl)-1,3-benzothiazole-4,5-diamine (CID 63990337) is 5-N-(1-cyclopropylpropan-2-yl)-1,3-benzothiazole-4,5-diamine.
What is the SMILES notation for 5-N-(1-cyclopropylpropan-2-yl)-1,3-benzothiazole-4,5-diamine?
The canonical SMILES for 5-N-(1-cyclopropylpropan-2-yl)-1,3-benzothiazole-4,5-diamine is CC(CC1CC1)Nc1ccc2scnc2c1N.
What is the InChIKey of 5-N-(1-cyclopropylpropan-2-yl)-1,3-benzothiazole-4,5-diamine?
The InChIKey is CRJPZMHTVWYANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-8(6-9-2-3-9)16-10-4-5-11-13(12(10)14)15-7-17-11/h4-5,7-9,16H,2-3,6,14H2,1H3.
What are the key properties of 5-N-(1-cyclopropylpropan-2-yl)-1,3-benzothiazole-4,5-diamine?
5-N-(1-cyclopropylpropan-2-yl)-1,3-benzothiazole-4,5-diamine has a molecular weight of 247.37 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(1-cyclopropylpropan-2-yl)-1,3-benzothiazole-4,5-diamine is sourced from PubChem (CID 63990337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).