N'-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N'-propan-2-ylethane-1,2-diamine

C14H21N3S — CID 79142175

IUPACN'-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N'-propan-2-ylethane-1,2-diamine
SMILESCc1ccc2nc(NCCN(C)C(C)C)sc2c1
InChIInChI=1S/C14H21N3S/c1-10(2)17(4)8-7-15-14-16-12-6-5-11(3)9-13(12)18-14/h5-6,9-10H,7-8H2,1-4H3,(H,15,16)
InChIKeyQEBWFVADGONWAZ-UHFFFAOYSA-N
MW263.41 g/mol
LogP3.36
Rot. Bonds5

About N'-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N'-propan-2-ylethane-1,2-diamine

N'-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N'-propan-2-ylethane-1,2-diamine (PubChem CID 79142175) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is N'-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N'-propan-2-ylethane-1,2-diamine.

Molecular Properties

Compound NameN'-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N'-propan-2-ylethane-1,2-diamine
PubChem CID79142175
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC NameN'-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N'-propan-2-ylethane-1,2-diamine
SMILESCc1ccc2nc(NCCN(C)C(C)C)sc2c1
InChIInChI=1S/C14H21N3S/c1-10(2)17(4)8-7-15-14-16-12-6-5-11(3)9-13(12)18-14/h5-6,9-10H,7-8H2,1-4H3,(H,15,16)
InChIKeyQEBWFVADGONWAZ-UHFFFAOYSA-N
XLogP3.36
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N',N'-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)butane-1,4-diamine
CID 79142843
N-(6-methoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 106049325
N-(6-methoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 79512590
N-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-amine
CID 78908863
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 106049323
6-methyl-N-(3-phenylbutyl)-1,3-benzothiazol-2-amine
CID 79126739
6-methyl-N-pentyl-1,3-benzothiazol-2-amine
CID 79142327
6-methyl-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzothiazol-2-amine
CID 102906848
6-methyl-N-(3-methylsulfanylpropyl)-1,3-benzothiazol-2-amine
CID 79142262
6-methyl-N-(2-methyl-3-methylsulfanylpropyl)-1,3-benzothiazol-2-amine
CID 79142263
6-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-2-amine
CID 79142258
N-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl]acetamide
CID 79143005

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N'-propan-2-ylethane-1,2-diamine?
The IUPAC name of N'-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N'-propan-2-ylethane-1,2-diamine (CID 79142175) is N'-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N'-propan-2-ylethane-1,2-diamine.
What is the SMILES notation for N'-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N'-propan-2-ylethane-1,2-diamine?
The canonical SMILES for N'-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N'-propan-2-ylethane-1,2-diamine is Cc1ccc2nc(NCCN(C)C(C)C)sc2c1.
What is the InChIKey of N'-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N'-propan-2-ylethane-1,2-diamine?
The InChIKey is QEBWFVADGONWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S/c1-10(2)17(4)8-7-15-14-16-12-6-5-11(3)9-13(12)18-14/h5-6,9-10H,7-8H2,1-4H3,(H,15,16).
What are the key properties of N'-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N'-propan-2-ylethane-1,2-diamine?
N'-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N'-propan-2-ylethane-1,2-diamine has a molecular weight of 263.41 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N'-propan-2-ylethane-1,2-diamine is sourced from PubChem (CID 79142175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).