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

C11H15N3S — CID 104556666

IUPAC2-N-(2,1-benzothiazol-3-yl)-2-N-methylpropane-1,2-diamine
SMILESCC(CN)N(C)c1snc2ccccc12
InChIInChI=1S/C11H15N3S/c1-8(7-12)14(2)11-9-5-3-4-6-10(9)13-15-11/h3-6,8H,7,12H2,1-2H3
InChIKeyBJLOAHQRWWNBRY-UHFFFAOYSA-N
MW221.33 g/mol
LogP2.08
Rot. Bonds3

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

2-N-(2,1-benzothiazol-3-yl)-2-N-methylpropane-1,2-diamine (PubChem CID 104556666) has the molecular formula C11H15N3S and a molecular weight of 221.33 g/mol. Its IUPAC name is 2-N-(2,1-benzothiazol-3-yl)-2-N-methylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-(2,1-benzothiazol-3-yl)-2-N-methylpropane-1,2-diamine
PubChem CID104556666
Molecular FormulaC11H15N3S
Molecular Weight221.33 g/mol
Exact Mass221.10
IUPAC Name2-N-(2,1-benzothiazol-3-yl)-2-N-methylpropane-1,2-diamine
SMILESCC(CN)N(C)c1snc2ccccc12
InChIInChI=1S/C11H15N3S/c1-8(7-12)14(2)11-9-5-3-4-6-10(9)13-15-11/h3-6,8H,7,12H2,1-2H3
InChIKeyBJLOAHQRWWNBRY-UHFFFAOYSA-N
XLogP2.08
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,1-benzothiazol-3-yl)-1-cyclopropyl-N-methylethane-1,2-diamine
CID 116653177
N-(2-chloropropyl)-N-methyl-2,1-benzothiazol-3-amine
CID 66353647
N-(2-chloroethyl)-N-pentan-3-yl-2,1-benzothiazol-3-amine
CID 66354069
2-[2,1-benzothiazol-3-yl(methyl)amino]acetic acid
CID 66355052
N-[2-(aminomethyl)cyclohexyl]-N-methyl-2,1-benzothiazol-3-amine
CID 66353624
2-N-(1-benzothiophen-3-yl)-2-N-methylpropane-1,2-diamine
CID 117039948
1-(2,1-benzothiazol-3-yl)propan-2-amine
CID 66354687
3-[2,1-benzothiazol-3-yl(propan-2-yl)amino]propanimidamide
CID 66355709
2-N-(7-chloro-1,3-benzoxazol-2-yl)-2-N-methylpropane-1,2-diamine
CID 83843035
4-[2,1-benzothiazol-3-yl(propan-2-yl)amino]butanoic acid
CID 66353793
2-N-methyl-2-N-(3-methylquinolin-2-yl)propane-1,2-diamine
CID 104556733
3-amino-2-(2,1-benzothiazol-3-yl)propan-1-ol
CID 66356179

Frequently Asked Questions

What is the IUPAC name of 2-N-(2,1-benzothiazol-3-yl)-2-N-methylpropane-1,2-diamine?
The IUPAC name of 2-N-(2,1-benzothiazol-3-yl)-2-N-methylpropane-1,2-diamine (CID 104556666) is 2-N-(2,1-benzothiazol-3-yl)-2-N-methylpropane-1,2-diamine.
What is the SMILES notation for 2-N-(2,1-benzothiazol-3-yl)-2-N-methylpropane-1,2-diamine?
The canonical SMILES for 2-N-(2,1-benzothiazol-3-yl)-2-N-methylpropane-1,2-diamine is CC(CN)N(C)c1snc2ccccc12.
What is the InChIKey of 2-N-(2,1-benzothiazol-3-yl)-2-N-methylpropane-1,2-diamine?
The InChIKey is BJLOAHQRWWNBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3S/c1-8(7-12)14(2)11-9-5-3-4-6-10(9)13-15-11/h3-6,8H,7,12H2,1-2H3.
What are the key properties of 2-N-(2,1-benzothiazol-3-yl)-2-N-methylpropane-1,2-diamine?
2-N-(2,1-benzothiazol-3-yl)-2-N-methylpropane-1,2-diamine has a molecular weight of 221.33 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,1-benzothiazol-3-yl)-2-N-methylpropane-1,2-diamine is sourced from PubChem (CID 104556666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).