2-N-methyl-2-N-(2-methyloxolan-3-yl)-1,3-benzothiazole-2,6-diamine

C13H17N3OS — CID 82741392

IUPAC2-N-methyl-2-N-(2-methyloxolan-3-yl)-1,3-benzothiazole-2,6-diamine
SMILESCC1OCCC1N(C)c1nc2ccc(N)cc2s1
InChIInChI=1S/C13H17N3OS/c1-8-11(5-6-17-8)16(2)13-15-10-4-3-9(14)7-12(10)18-13/h3-4,7-8,11H,5-6,14H2,1-2H3
InChIKeyBEEZUOMGUYEPLV-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.49
Rot. Bonds2

About 2-N-methyl-2-N-(2-methyloxolan-3-yl)-1,3-benzothiazole-2,6-diamine

2-N-methyl-2-N-(2-methyloxolan-3-yl)-1,3-benzothiazole-2,6-diamine (PubChem CID 82741392) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 2-N-methyl-2-N-(2-methyloxolan-3-yl)-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound Name2-N-methyl-2-N-(2-methyloxolan-3-yl)-1,3-benzothiazole-2,6-diamine
PubChem CID82741392
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name2-N-methyl-2-N-(2-methyloxolan-3-yl)-1,3-benzothiazole-2,6-diamine
SMILESCC1OCCC1N(C)c1nc2ccc(N)cc2s1
InChIInChI=1S/C13H17N3OS/c1-8-11(5-6-17-8)16(2)13-15-10-4-3-9(14)7-12(10)18-13/h3-4,7-8,11H,5-6,14H2,1-2H3
InChIKeyBEEZUOMGUYEPLV-UHFFFAOYSA-N
XLogP2.49
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-N-(cyclopropylmethyl)-2-N-methyl-1,3-benzothiazole-2,6-diamine
CID 63231248
3-N-methyl-3-N-(2-methyloxolan-3-yl)benzene-1,3-diamine
CID 82741229
2-N-(3,5-dimethylphenyl)-2-N-methyl-1,3-benzothiazole-2,6-diamine
CID 63405939
2-N-methyl-2-N-[(1-methylpiperidin-4-yl)methyl]-1,3-benzothiazole-2,6-diamine
CID 63233465
2-N-cyclohexyl-2-N-ethyl-1,3-benzothiazole-2,6-diamine
CID 63231075
5-amino-2-[methyl-(2-methyloxolan-3-yl)amino]benzoic acid
CID 82749270
4-chloro-N-methyl-N-(2-methyloxolan-3-yl)-1,3-thiazol-2-amine
CID 83157100
6-chloro-2-N-methyl-2-N-(2-methyloxolan-3-yl)pyridine-2,3-diamine
CID 82741233
2-N-(3,3-dimethylbutan-2-yl)-2-N-methyl-1,3-benzothiazole-2,6-diamine
CID 63231059
2-[(6-amino-1,3-benzothiazol-2-yl)-cyclopropylamino]ethanol
CID 63231382
1-[4-methyl-2-[methyl-(2-methyloxolan-3-yl)amino]-1,3-thiazol-5-yl]ethanol
CID 82754565
2-N-methyl-2-N-(thiophen-2-ylmethyl)-1,3-benzothiazole-2,6-diamine
CID 55174185

Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-2-N-(2-methyloxolan-3-yl)-1,3-benzothiazole-2,6-diamine?
The IUPAC name of 2-N-methyl-2-N-(2-methyloxolan-3-yl)-1,3-benzothiazole-2,6-diamine (CID 82741392) is 2-N-methyl-2-N-(2-methyloxolan-3-yl)-1,3-benzothiazole-2,6-diamine.
What is the SMILES notation for 2-N-methyl-2-N-(2-methyloxolan-3-yl)-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for 2-N-methyl-2-N-(2-methyloxolan-3-yl)-1,3-benzothiazole-2,6-diamine is CC1OCCC1N(C)c1nc2ccc(N)cc2s1.
What is the InChIKey of 2-N-methyl-2-N-(2-methyloxolan-3-yl)-1,3-benzothiazole-2,6-diamine?
The InChIKey is BEEZUOMGUYEPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-8-11(5-6-17-8)16(2)13-15-10-4-3-9(14)7-12(10)18-13/h3-4,7-8,11H,5-6,14H2,1-2H3.
What are the key properties of 2-N-methyl-2-N-(2-methyloxolan-3-yl)-1,3-benzothiazole-2,6-diamine?
2-N-methyl-2-N-(2-methyloxolan-3-yl)-1,3-benzothiazole-2,6-diamine has a molecular weight of 263.37 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-2-N-(2-methyloxolan-3-yl)-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 82741392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).