5-N-[2-[ethyl(methyl)amino]ethyl]-1,3-benzothiazole-4,5-diamine

C12H18N4S — CID 55097949

IUPAC5-N-[2-[ethyl(methyl)amino]ethyl]-1,3-benzothiazole-4,5-diamine
SMILESCCN(C)CCNc1ccc2scnc2c1N
InChIInChI=1S/C12H18N4S/c1-3-16(2)7-6-14-9-4-5-10-12(11(9)13)15-8-17-10/h4-5,8,14H,3,6-7,13H2,1-2H3
InChIKeyHQGGJKMSZUKRID-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.24
Rot. Bonds5

About 5-N-[2-[ethyl(methyl)amino]ethyl]-1,3-benzothiazole-4,5-diamine

5-N-[2-[ethyl(methyl)amino]ethyl]-1,3-benzothiazole-4,5-diamine (PubChem CID 55097949) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is 5-N-[2-[ethyl(methyl)amino]ethyl]-1,3-benzothiazole-4,5-diamine.

Molecular Properties

Compound Name5-N-[2-[ethyl(methyl)amino]ethyl]-1,3-benzothiazole-4,5-diamine
PubChem CID55097949
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name5-N-[2-[ethyl(methyl)amino]ethyl]-1,3-benzothiazole-4,5-diamine
SMILESCCN(C)CCNc1ccc2scnc2c1N
InChIInChI=1S/C12H18N4S/c1-3-16(2)7-6-14-9-4-5-10-12(11(9)13)15-8-17-10/h4-5,8,14H,3,6-7,13H2,1-2H3
InChIKeyHQGGJKMSZUKRID-UHFFFAOYSA-N
XLogP2.24
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.24
H-Bond Donors ≤ 52
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 5-N-[2-[ethyl(methyl)amino]ethyl]-1,3-benzothiazole-4,5-diamine?
The IUPAC name of 5-N-[2-[ethyl(methyl)amino]ethyl]-1,3-benzothiazole-4,5-diamine (CID 55097949) is 5-N-[2-[ethyl(methyl)amino]ethyl]-1,3-benzothiazole-4,5-diamine.
What is the SMILES notation for 5-N-[2-[ethyl(methyl)amino]ethyl]-1,3-benzothiazole-4,5-diamine?
The canonical SMILES for 5-N-[2-[ethyl(methyl)amino]ethyl]-1,3-benzothiazole-4,5-diamine is CCN(C)CCNc1ccc2scnc2c1N.
What is the InChIKey of 5-N-[2-[ethyl(methyl)amino]ethyl]-1,3-benzothiazole-4,5-diamine?
The InChIKey is HQGGJKMSZUKRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c1-3-16(2)7-6-14-9-4-5-10-12(11(9)13)15-8-17-10/h4-5,8,14H,3,6-7,13H2,1-2H3.
What are the key properties of 5-N-[2-[ethyl(methyl)amino]ethyl]-1,3-benzothiazole-4,5-diamine?
5-N-[2-[ethyl(methyl)amino]ethyl]-1,3-benzothiazole-4,5-diamine has a molecular weight of 250.37 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[2-[ethyl(methyl)amino]ethyl]-1,3-benzothiazole-4,5-diamine is sourced from PubChem (CID 55097949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).