2-N-[(1-methoxycyclobutyl)methyl]-1,3-benzothiazole-2,6-diamine

C13H17N3OS — CID 114118784

IUPAC2-N-[(1-methoxycyclobutyl)methyl]-1,3-benzothiazole-2,6-diamine
SMILESCOC1(CNc2nc3ccc(N)cc3s2)CCC1
InChIInChI=1S/C13H17N3OS/c1-17-13(5-2-6-13)8-15-12-16-10-4-3-9(14)7-11(10)18-12/h3-4,7H,2,5-6,8,14H2,1H3,(H,15,16)
InChIKeyTZYHERJQQCTXNC-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.86
Rot. Bonds4

About 2-N-[(1-methoxycyclobutyl)methyl]-1,3-benzothiazole-2,6-diamine

2-N-[(1-methoxycyclobutyl)methyl]-1,3-benzothiazole-2,6-diamine (PubChem CID 114118784) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 2-N-[(1-methoxycyclobutyl)methyl]-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound Name2-N-[(1-methoxycyclobutyl)methyl]-1,3-benzothiazole-2,6-diamine
PubChem CID114118784
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name2-N-[(1-methoxycyclobutyl)methyl]-1,3-benzothiazole-2,6-diamine
SMILESCOC1(CNc2nc3ccc(N)cc3s2)CCC1
InChIInChI=1S/C13H17N3OS/c1-17-13(5-2-6-13)8-15-12-16-10-4-3-9(14)7-11(10)18-12/h3-4,7H,2,5-6,8,14H2,1H3,(H,15,16)
InChIKeyTZYHERJQQCTXNC-UHFFFAOYSA-N
XLogP2.86
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-N-[(1-methoxycyclobutyl)methyl]-1,3-benzothiazol-2-amine
CID 114119928
6-chloro-N-[(3-methoxyoxolan-3-yl)methyl]-1,3-benzothiazol-2-amine
CID 104763243
6-methoxy-N-[(1-methylcyclopentyl)methyl]-1,3-benzothiazol-2-amine
CID 79519042
2-N-[2-(dimethylamino)-2-methylpropyl]-1,3-benzothiazole-2,6-diamine
CID 63231257
2-N-(2,4,4-trimethylpentan-2-yl)-1,3-benzothiazole-2,6-diamine
CID 55186171
2-N-(2-ethoxy-2-methylpropyl)-1,3-benzothiazole-2,6-diamine
CID 114940589
2-N-(4-methylpentyl)-1,3-benzothiazole-2,6-diamine
CID 55175156
2-N-(3-methylsulfanylpropyl)-1,3-benzothiazole-2,6-diamine
CID 63983124
N-[[1-(dimethylamino)cyclobutyl]methyl]-6-fluoro-1,3-benzothiazol-2-amine
CID 105419340
2-N-(3-propoxypropyl)-1,3-benzothiazole-2,6-diamine
CID 82940537
6-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]-1,3-benzothiazol-2-amine
CID 114117297
2-N-[(4-chlorophenyl)methyl]-1,3-benzothiazole-2,6-diamine
CID 63231401

Frequently Asked Questions

What is the IUPAC name of 2-N-[(1-methoxycyclobutyl)methyl]-1,3-benzothiazole-2,6-diamine?
The IUPAC name of 2-N-[(1-methoxycyclobutyl)methyl]-1,3-benzothiazole-2,6-diamine (CID 114118784) is 2-N-[(1-methoxycyclobutyl)methyl]-1,3-benzothiazole-2,6-diamine.
What is the SMILES notation for 2-N-[(1-methoxycyclobutyl)methyl]-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for 2-N-[(1-methoxycyclobutyl)methyl]-1,3-benzothiazole-2,6-diamine is COC1(CNc2nc3ccc(N)cc3s2)CCC1.
What is the InChIKey of 2-N-[(1-methoxycyclobutyl)methyl]-1,3-benzothiazole-2,6-diamine?
The InChIKey is TZYHERJQQCTXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-17-13(5-2-6-13)8-15-12-16-10-4-3-9(14)7-11(10)18-12/h3-4,7H,2,5-6,8,14H2,1H3,(H,15,16).
What are the key properties of 2-N-[(1-methoxycyclobutyl)methyl]-1,3-benzothiazole-2,6-diamine?
2-N-[(1-methoxycyclobutyl)methyl]-1,3-benzothiazole-2,6-diamine has a molecular weight of 263.37 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1-methoxycyclobutyl)methyl]-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 114118784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).