1-N-(1,3-benzothiazol-2-yl)-2-N,2-N,2-trimethylpropane-1,2-diamine

C13H19N3S — CID 54940995

IUPAC1-N-(1,3-benzothiazol-2-yl)-2-N,2-N,2-trimethylpropane-1,2-diamine
SMILESCN(C)C(C)(C)CNc1nc2ccccc2s1
InChIInChI=1S/C13H19N3S/c1-13(2,16(3)4)9-14-12-15-10-7-5-6-8-11(10)17-12/h5-8H,9H2,1-4H3,(H,14,15)
InChIKeyHTFMUJOOSPSQSS-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.05
Rot. Bonds4

About 1-N-(1,3-benzothiazol-2-yl)-2-N,2-N,2-trimethylpropane-1,2-diamine

1-N-(1,3-benzothiazol-2-yl)-2-N,2-N,2-trimethylpropane-1,2-diamine (PubChem CID 54940995) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 1-N-(1,3-benzothiazol-2-yl)-2-N,2-N,2-trimethylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-(1,3-benzothiazol-2-yl)-2-N,2-N,2-trimethylpropane-1,2-diamine
PubChem CID54940995
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name1-N-(1,3-benzothiazol-2-yl)-2-N,2-N,2-trimethylpropane-1,2-diamine
SMILESCN(C)C(C)(C)CNc1nc2ccccc2s1
InChIInChI=1S/C13H19N3S/c1-13(2,16(3)4)9-14-12-15-10-7-5-6-8-11(10)17-12/h5-8H,9H2,1-4H3,(H,14,15)
InChIKeyHTFMUJOOSPSQSS-UHFFFAOYSA-N
XLogP3.05
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzothiazol-2-ylamino)-3-(dimethylamino)-2-methylpropan-2-ol
CID 103837758
2-N-[2-(dimethylamino)-2-methylpropyl]-1,3-benzothiazole-2,6-diamine
CID 63231257
N'-(1,3-benzothiazol-2-yl)-2,2-diethylpropane-1,3-diamine
CID 114164222
N-(1,3-benzothiazol-2-yl)-2,2-dimethylpentane-1,5-diamine
CID 114149292
N-(1,3-benzothiazol-2-yl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 47446323
N-tert-butyl-1,3-benzothiazol-2-amine;ethane
CID 157105322
N-benzyl-1,3-benzothiazol-2-amine
CID 617555
2-(1,3-benzothiazol-2-ylamino)ethanethiol;hydrochloride
CID 44537905
N-(2,2-difluoroethyl)-1,3-benzothiazol-2-amine
CID 79098958
N-[(2-methylphenyl)methyl]-1,3-benzothiazol-2-amine
CID 32680270
1-(1,3-benzothiazol-2-ylamino)-4,4-dimethylpentan-2-ol
CID 113237740
N-tert-butyl-N-methyl-1,3-benzothiazol-2-amine
CID 168757730

Frequently Asked Questions

What is the IUPAC name of 1-N-(1,3-benzothiazol-2-yl)-2-N,2-N,2-trimethylpropane-1,2-diamine?
The IUPAC name of 1-N-(1,3-benzothiazol-2-yl)-2-N,2-N,2-trimethylpropane-1,2-diamine (CID 54940995) is 1-N-(1,3-benzothiazol-2-yl)-2-N,2-N,2-trimethylpropane-1,2-diamine.
What is the SMILES notation for 1-N-(1,3-benzothiazol-2-yl)-2-N,2-N,2-trimethylpropane-1,2-diamine?
The canonical SMILES for 1-N-(1,3-benzothiazol-2-yl)-2-N,2-N,2-trimethylpropane-1,2-diamine is CN(C)C(C)(C)CNc1nc2ccccc2s1.
What is the InChIKey of 1-N-(1,3-benzothiazol-2-yl)-2-N,2-N,2-trimethylpropane-1,2-diamine?
The InChIKey is HTFMUJOOSPSQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-13(2,16(3)4)9-14-12-15-10-7-5-6-8-11(10)17-12/h5-8H,9H2,1-4H3,(H,14,15).
What are the key properties of 1-N-(1,3-benzothiazol-2-yl)-2-N,2-N,2-trimethylpropane-1,2-diamine?
1-N-(1,3-benzothiazol-2-yl)-2-N,2-N,2-trimethylpropane-1,2-diamine has a molecular weight of 249.38 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1,3-benzothiazol-2-yl)-2-N,2-N,2-trimethylpropane-1,2-diamine is sourced from PubChem (CID 54940995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).