5-N-(4-methoxybutan-2-yl)-2-methyl-1,3-benzothiazole-5,6-diamine

C13H19N3OS — CID 64602603

IUPAC5-N-(4-methoxybutan-2-yl)-2-methyl-1,3-benzothiazole-5,6-diamine
SMILESCOCCC(C)Nc1cc2nc(C)sc2cc1N
InChIInChI=1S/C13H19N3OS/c1-8(4-5-17-3)15-11-7-12-13(6-10(11)14)18-9(2)16-12/h6-8,15H,4-5,14H2,1-3H3
InChIKeyLOAIQZDJVZINQB-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.02
Rot. Bonds5

About 5-N-(4-methoxybutan-2-yl)-2-methyl-1,3-benzothiazole-5,6-diamine

5-N-(4-methoxybutan-2-yl)-2-methyl-1,3-benzothiazole-5,6-diamine (PubChem CID 64602603) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 5-N-(4-methoxybutan-2-yl)-2-methyl-1,3-benzothiazole-5,6-diamine.

Molecular Properties

Compound Name5-N-(4-methoxybutan-2-yl)-2-methyl-1,3-benzothiazole-5,6-diamine
PubChem CID64602603
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name5-N-(4-methoxybutan-2-yl)-2-methyl-1,3-benzothiazole-5,6-diamine
SMILESCOCCC(C)Nc1cc2nc(C)sc2cc1N
InChIInChI=1S/C13H19N3OS/c1-8(4-5-17-3)15-11-7-12-13(6-10(11)14)18-9(2)16-12/h6-8,15H,4-5,14H2,1-3H3
InChIKeyLOAIQZDJVZINQB-UHFFFAOYSA-N
XLogP3.02
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-N-(4-methoxybutan-2-yl)-2-methyl-1,3-benzothiazole-5,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-4-methoxybutan-1-ol
CID 106153751
2-methyl-5-N-pent-4-en-2-yl-1,3-benzothiazole-5,6-diamine
CID 113466323
2-methyl-5-N-(4-methylpentyl)-1,3-benzothiazole-5,6-diamine
CID 63002321
3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-2-methylsulfanylbutan-1-ol
CID 106154920
methyl 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]acetate
CID 43450468
2-methyl-1,3-benzothiazole-5,6-diamine
CID 43450604
1-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]pentan-2-ol
CID 113495522
6-N-(4-methoxybutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 64602791
2-methyl-5-N,5-N-bis(2-methylpropyl)-1,3-benzothiazole-5,6-diamine
CID 43587843
5-N-(2-ethylhexyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 107819793
2-methyl-5-N-(3,3,3-trifluoropropyl)-1,3-benzothiazole-5,6-diamine
CID 63226065
3-N-(4-methoxybutan-2-yl)-4-methylbenzene-1,3-diamine
CID 64600487

Frequently Asked Questions

What is the IUPAC name of 5-N-(4-methoxybutan-2-yl)-2-methyl-1,3-benzothiazole-5,6-diamine?
The IUPAC name of 5-N-(4-methoxybutan-2-yl)-2-methyl-1,3-benzothiazole-5,6-diamine (CID 64602603) is 5-N-(4-methoxybutan-2-yl)-2-methyl-1,3-benzothiazole-5,6-diamine.
What is the SMILES notation for 5-N-(4-methoxybutan-2-yl)-2-methyl-1,3-benzothiazole-5,6-diamine?
The canonical SMILES for 5-N-(4-methoxybutan-2-yl)-2-methyl-1,3-benzothiazole-5,6-diamine is COCCC(C)Nc1cc2nc(C)sc2cc1N.
What is the InChIKey of 5-N-(4-methoxybutan-2-yl)-2-methyl-1,3-benzothiazole-5,6-diamine?
The InChIKey is LOAIQZDJVZINQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-8(4-5-17-3)15-11-7-12-13(6-10(11)14)18-9(2)16-12/h6-8,15H,4-5,14H2,1-3H3.
What are the key properties of 5-N-(4-methoxybutan-2-yl)-2-methyl-1,3-benzothiazole-5,6-diamine?
5-N-(4-methoxybutan-2-yl)-2-methyl-1,3-benzothiazole-5,6-diamine has a molecular weight of 265.38 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(4-methoxybutan-2-yl)-2-methyl-1,3-benzothiazole-5,6-diamine is sourced from PubChem (CID 64602603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).