5-N-methyl-5-N-propyl-1,3-benzothiazole-4,5-diamine

C11H15N3S — CID 43451418

IUPAC5-N-methyl-5-N-propyl-1,3-benzothiazole-4,5-diamine
SMILESCCCN(C)c1ccc2scnc2c1N
InChIInChI=1S/C11H15N3S/c1-3-6-14(2)8-4-5-9-11(10(8)12)13-7-15-9/h4-5,7H,3,6,12H2,1-2H3
InChIKeyNDSOSYGZBXQIDD-UHFFFAOYSA-N
MW221.33 g/mol
LogP2.72
Rot. Bonds3

About 5-N-methyl-5-N-propyl-1,3-benzothiazole-4,5-diamine

5-N-methyl-5-N-propyl-1,3-benzothiazole-4,5-diamine (PubChem CID 43451418) has the molecular formula C11H15N3S and a molecular weight of 221.33 g/mol. Its IUPAC name is 5-N-methyl-5-N-propyl-1,3-benzothiazole-4,5-diamine.

Molecular Properties

Compound Name5-N-methyl-5-N-propyl-1,3-benzothiazole-4,5-diamine
PubChem CID43451418
Molecular FormulaC11H15N3S
Molecular Weight221.33 g/mol
Exact Mass221.10
IUPAC Name5-N-methyl-5-N-propyl-1,3-benzothiazole-4,5-diamine
SMILESCCCN(C)c1ccc2scnc2c1N
InChIInChI=1S/C11H15N3S/c1-3-6-14(2)8-4-5-9-11(10(8)12)13-7-15-9/h4-5,7H,3,6,12H2,1-2H3
InChIKeyNDSOSYGZBXQIDD-UHFFFAOYSA-N
XLogP2.72
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzothiazol-5-amine
CID 70749
5-Benzothiazolamine, 2-methyl-
CID 36229
4-Benzothiazolamine
CID 298490
Benzo(d)thiazole-4,5-diamine
CID 43451390
N-(1,3-Benzothiazol-5-yl)acetamide
CID 285205
5-Isocyanato-1,3-benzothiazole
CID 83914756
Cgi 16343
CID 128490
N-(benzo[d]thiazol-5-yl)propionamide
CID 21755598
4-Nitro-1,3-benzothiazol-5-amine hydrochloride
CID 137965672
6-(Piperidin-1-yl)benzo[d]thiazole
CID 21586362
1,3-Benzothiazol-7-amine
CID 12479792
4-Morpholino-benzothiazole
CID 18780784

Frequently Asked Questions

What is the IUPAC name of 5-N-methyl-5-N-propyl-1,3-benzothiazole-4,5-diamine?
The IUPAC name of 5-N-methyl-5-N-propyl-1,3-benzothiazole-4,5-diamine (CID 43451418) is 5-N-methyl-5-N-propyl-1,3-benzothiazole-4,5-diamine.
What is the SMILES notation for 5-N-methyl-5-N-propyl-1,3-benzothiazole-4,5-diamine?
The canonical SMILES for 5-N-methyl-5-N-propyl-1,3-benzothiazole-4,5-diamine is CCCN(C)c1ccc2scnc2c1N.
What is the InChIKey of 5-N-methyl-5-N-propyl-1,3-benzothiazole-4,5-diamine?
The InChIKey is NDSOSYGZBXQIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3S/c1-3-6-14(2)8-4-5-9-11(10(8)12)13-7-15-9/h4-5,7H,3,6,12H2,1-2H3.
What are the key properties of 5-N-methyl-5-N-propyl-1,3-benzothiazole-4,5-diamine?
5-N-methyl-5-N-propyl-1,3-benzothiazole-4,5-diamine has a molecular weight of 221.33 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-methyl-5-N-propyl-1,3-benzothiazole-4,5-diamine is sourced from PubChem (CID 43451418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).