N-(2,1-benzothiazol-3-yl)-1-cyclopropyl-N-methylethane-1,2-diamine

C13H17N3S — CID 116653177

IUPACN-(2,1-benzothiazol-3-yl)-1-cyclopropyl-N-methylethane-1,2-diamine
SMILESCN(c1snc2ccccc12)C(CN)C1CC1
InChIInChI=1S/C13H17N3S/c1-16(12(8-14)9-6-7-9)13-10-4-2-3-5-11(10)15-17-13/h2-5,9,12H,6-8,14H2,1H3
InChIKeyLFQUKULBOXDOCV-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.47
Rot. Bonds4

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

N-(2,1-benzothiazol-3-yl)-1-cyclopropyl-N-methylethane-1,2-diamine (PubChem CID 116653177) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is N-(2,1-benzothiazol-3-yl)-1-cyclopropyl-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-(2,1-benzothiazol-3-yl)-1-cyclopropyl-N-methylethane-1,2-diamine
PubChem CID116653177
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC NameN-(2,1-benzothiazol-3-yl)-1-cyclopropyl-N-methylethane-1,2-diamine
SMILESCN(c1snc2ccccc12)C(CN)C1CC1
InChIInChI=1S/C13H17N3S/c1-16(12(8-14)9-6-7-9)13-10-4-2-3-5-11(10)15-17-13/h2-5,9,12H,6-8,14H2,1H3
InChIKeyLFQUKULBOXDOCV-UHFFFAOYSA-N
XLogP2.47
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-N-(2,1-benzothiazol-3-yl)-2-N-methylpropane-1,2-diamine
CID 104556666
N-[2-(aminomethyl)cyclohexyl]-N-methyl-2,1-benzothiazol-3-amine
CID 66353624
1-cyclopropyl-N-methyl-N-quinazolin-2-ylethane-1,2-diamine
CID 114789555
1-cyclopropyl-N-methyl-N-pyridazin-3-ylethane-1,2-diamine
CID 116653423
N-(2-chloropropyl)-N-methyl-2,1-benzothiazol-3-amine
CID 66353647
N-(2-amino-1-cyclopropylethyl)-N-methylquinoline-4-carboxamide
CID 116651974
1-cyclopropyl-N-methyl-N-[6-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine
CID 116653195
3-[[2,1-benzothiazol-3-yl(methyl)amino]methyl]cyclobutan-1-ol
CID 66355737
2-[(2-amino-1-cyclopropylethyl)-methylamino]benzenesulfonamide
CID 116653255
1-cyclopropyl-N-methyl-N-(2-methylsulfonylphenyl)ethane-1,2-diamine
CID 116653304
2-[2,1-benzothiazol-3-yl(methyl)amino]acetic acid
CID 66355052
N-(2-amino-1-cyclopropylethyl)-N-methyl-1H-indazole-3-carboxamide
CID 116652054

Frequently Asked Questions

What is the IUPAC name of N-(2,1-benzothiazol-3-yl)-1-cyclopropyl-N-methylethane-1,2-diamine?
The IUPAC name of N-(2,1-benzothiazol-3-yl)-1-cyclopropyl-N-methylethane-1,2-diamine (CID 116653177) is N-(2,1-benzothiazol-3-yl)-1-cyclopropyl-N-methylethane-1,2-diamine.
What is the SMILES notation for N-(2,1-benzothiazol-3-yl)-1-cyclopropyl-N-methylethane-1,2-diamine?
The canonical SMILES for N-(2,1-benzothiazol-3-yl)-1-cyclopropyl-N-methylethane-1,2-diamine is CN(c1snc2ccccc12)C(CN)C1CC1.
What is the InChIKey of N-(2,1-benzothiazol-3-yl)-1-cyclopropyl-N-methylethane-1,2-diamine?
The InChIKey is LFQUKULBOXDOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-16(12(8-14)9-6-7-9)13-10-4-2-3-5-11(10)15-17-13/h2-5,9,12H,6-8,14H2,1H3.
What are the key properties of N-(2,1-benzothiazol-3-yl)-1-cyclopropyl-N-methylethane-1,2-diamine?
N-(2,1-benzothiazol-3-yl)-1-cyclopropyl-N-methylethane-1,2-diamine has a molecular weight of 247.37 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1-benzothiazol-3-yl)-1-cyclopropyl-N-methylethane-1,2-diamine is sourced from PubChem (CID 116653177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).