5-N-(cyclobutylmethyl)-5-N-methyl-1,3-benzothiazole-4,5-diamine

C13H17N3S — CID 62861479

IUPAC5-N-(cyclobutylmethyl)-5-N-methyl-1,3-benzothiazole-4,5-diamine
SMILESCN(CC1CCC1)c1ccc2scnc2c1N
InChIInChI=1S/C13H17N3S/c1-16(7-9-3-2-4-9)10-5-6-11-13(12(10)14)15-8-17-11/h5-6,8-9H,2-4,7,14H2,1H3
InChIKeyZKGPBIUAMZJNME-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.11
Rot. Bonds3

About 5-N-(cyclobutylmethyl)-5-N-methyl-1,3-benzothiazole-4,5-diamine

5-N-(cyclobutylmethyl)-5-N-methyl-1,3-benzothiazole-4,5-diamine (PubChem CID 62861479) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 5-N-(cyclobutylmethyl)-5-N-methyl-1,3-benzothiazole-4,5-diamine.

Molecular Properties

Compound Name5-N-(cyclobutylmethyl)-5-N-methyl-1,3-benzothiazole-4,5-diamine
PubChem CID62861479
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name5-N-(cyclobutylmethyl)-5-N-methyl-1,3-benzothiazole-4,5-diamine
SMILESCN(CC1CCC1)c1ccc2scnc2c1N
InChIInChI=1S/C13H17N3S/c1-16(7-9-3-2-4-9)10-5-6-11-13(12(10)14)15-8-17-11/h5-6,8-9H,2-4,7,14H2,1H3
InChIKeyZKGPBIUAMZJNME-UHFFFAOYSA-N
XLogP3.11
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.11
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

5-N-methyl-5-N-(oxan-4-ylmethyl)-1,3-benzothiazole-4,5-diamine
CID 63725605
2-[(4-amino-1,3-benzothiazol-5-yl)-methylamino]acetamide
CID 43451444
5-N-cyclopropyl-5-N-ethyl-1,3-benzothiazole-4,5-diamine
CID 43451401
5-N-methyl-5-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-4,5-diamine
CID 43563381
N-methyl-4-nitro-N-(piperidin-3-ylmethyl)-1,3-benzothiazol-5-amine
CID 106642823
4-N-(cyclobutylmethyl)-4-N-methyl-2,1,3-benzoxadiazole-4,7-diamine
CID 62862167
5-N-(1-cyclopropylpropan-2-yl)-1,3-benzothiazole-4,5-diamine
CID 63990337
N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzothiazol-5-amine
CID 106618625
5-N-butyl-5-N-phenyl-1,3-benzothiazole-4,5-diamine
CID 64584206
5-N-[(4-ethylcyclohexyl)methyl]-1,3-benzothiazole-4,5-diamine
CID 63406027
2-amino-3-[cyclobutylmethyl(methyl)amino]-N,N-dimethylbenzenesulfonamide
CID 107116258
3-N-(cyclohexylmethyl)-3-N-methylpyridine-2,3-diamine
CID 104540064

Frequently Asked Questions

What is the IUPAC name of 5-N-(cyclobutylmethyl)-5-N-methyl-1,3-benzothiazole-4,5-diamine?
The IUPAC name of 5-N-(cyclobutylmethyl)-5-N-methyl-1,3-benzothiazole-4,5-diamine (CID 62861479) is 5-N-(cyclobutylmethyl)-5-N-methyl-1,3-benzothiazole-4,5-diamine.
What is the SMILES notation for 5-N-(cyclobutylmethyl)-5-N-methyl-1,3-benzothiazole-4,5-diamine?
The canonical SMILES for 5-N-(cyclobutylmethyl)-5-N-methyl-1,3-benzothiazole-4,5-diamine is CN(CC1CCC1)c1ccc2scnc2c1N.
What is the InChIKey of 5-N-(cyclobutylmethyl)-5-N-methyl-1,3-benzothiazole-4,5-diamine?
The InChIKey is ZKGPBIUAMZJNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-16(7-9-3-2-4-9)10-5-6-11-13(12(10)14)15-8-17-11/h5-6,8-9H,2-4,7,14H2,1H3.
What are the key properties of 5-N-(cyclobutylmethyl)-5-N-methyl-1,3-benzothiazole-4,5-diamine?
5-N-(cyclobutylmethyl)-5-N-methyl-1,3-benzothiazole-4,5-diamine has a molecular weight of 247.37 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(cyclobutylmethyl)-5-N-methyl-1,3-benzothiazole-4,5-diamine is sourced from PubChem (CID 62861479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).