2-N-cyclopropyl-2-N-(thiophen-3-ylmethyl)-1,3-benzothiazole-2,6-diamine

C15H15N3S2 — CID 63231251

IUPAC2-N-cyclopropyl-2-N-(thiophen-3-ylmethyl)-1,3-benzothiazole-2,6-diamine
SMILESNc1ccc2nc(N(Cc3ccsc3)C3CC3)sc2c1
InChIInChI=1S/C15H15N3S2/c16-11-1-4-13-14(7-11)20-15(17-13)18(12-2-3-12)8-10-5-6-19-9-10/h1,4-7,9,12H,2-3,8,16H2
InChIKeyJGHLTNGMZSQUBP-UHFFFAOYSA-N
MW301.44 g/mol
LogP4.11
Rot. Bonds4

About 2-N-cyclopropyl-2-N-(thiophen-3-ylmethyl)-1,3-benzothiazole-2,6-diamine

2-N-cyclopropyl-2-N-(thiophen-3-ylmethyl)-1,3-benzothiazole-2,6-diamine (PubChem CID 63231251) has the molecular formula C15H15N3S2 and a molecular weight of 301.44 g/mol. Its IUPAC name is 2-N-cyclopropyl-2-N-(thiophen-3-ylmethyl)-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound Name2-N-cyclopropyl-2-N-(thiophen-3-ylmethyl)-1,3-benzothiazole-2,6-diamine
PubChem CID63231251
Molecular FormulaC15H15N3S2
Molecular Weight301.44 g/mol
Exact Mass301.07
IUPAC Name2-N-cyclopropyl-2-N-(thiophen-3-ylmethyl)-1,3-benzothiazole-2,6-diamine
SMILESNc1ccc2nc(N(Cc3ccsc3)C3CC3)sc2c1
InChIInChI=1S/C15H15N3S2/c16-11-1-4-13-14(7-11)20-15(17-13)18(12-2-3-12)8-10-5-6-19-9-10/h1,4-7,9,12H,2-3,8,16H2
InChIKeyJGHLTNGMZSQUBP-UHFFFAOYSA-N
XLogP4.11
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-cyclopropyl-2-N-(thiophen-3-ylmethyl)-1,3-benzothiazole-2,6-diamine?
The IUPAC name of 2-N-cyclopropyl-2-N-(thiophen-3-ylmethyl)-1,3-benzothiazole-2,6-diamine (CID 63231251) is 2-N-cyclopropyl-2-N-(thiophen-3-ylmethyl)-1,3-benzothiazole-2,6-diamine.
What is the SMILES notation for 2-N-cyclopropyl-2-N-(thiophen-3-ylmethyl)-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for 2-N-cyclopropyl-2-N-(thiophen-3-ylmethyl)-1,3-benzothiazole-2,6-diamine is Nc1ccc2nc(N(Cc3ccsc3)C3CC3)sc2c1.
What is the InChIKey of 2-N-cyclopropyl-2-N-(thiophen-3-ylmethyl)-1,3-benzothiazole-2,6-diamine?
The InChIKey is JGHLTNGMZSQUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3S2/c16-11-1-4-13-14(7-11)20-15(17-13)18(12-2-3-12)8-10-5-6-19-9-10/h1,4-7,9,12H,2-3,8,16H2.
What are the key properties of 2-N-cyclopropyl-2-N-(thiophen-3-ylmethyl)-1,3-benzothiazole-2,6-diamine?
2-N-cyclopropyl-2-N-(thiophen-3-ylmethyl)-1,3-benzothiazole-2,6-diamine has a molecular weight of 301.44 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-cyclopropyl-2-N-(thiophen-3-ylmethyl)-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 63231251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).