N'-(1,3-benzothiazol-2-ylmethyl)-N'-methylpropane-1,3-diamine

C12H17N3S — CID 81492934

IUPACN'-(1,3-benzothiazol-2-ylmethyl)-N'-methylpropane-1,3-diamine
SMILESCN(CCCN)Cc1nc2ccccc2s1
InChIInChI=1S/C12H17N3S/c1-15(8-4-7-13)9-12-14-10-5-2-3-6-11(10)16-12/h2-3,5-6H,4,7-9,13H2,1H3
InChIKeyGEPDGGNIGXEGPP-UHFFFAOYSA-N
MW235.36 g/mol
LogP2.08
Rot. Bonds5

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

N'-(1,3-benzothiazol-2-ylmethyl)-N'-methylpropane-1,3-diamine (PubChem CID 81492934) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is N'-(1,3-benzothiazol-2-ylmethyl)-N'-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-(1,3-benzothiazol-2-ylmethyl)-N'-methylpropane-1,3-diamine
PubChem CID81492934
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC NameN'-(1,3-benzothiazol-2-ylmethyl)-N'-methylpropane-1,3-diamine
SMILESCN(CCCN)Cc1nc2ccccc2s1
InChIInChI=1S/C12H17N3S/c1-15(8-4-7-13)9-12-14-10-5-2-3-6-11(10)16-12/h2-3,5-6H,4,7-9,13H2,1H3
InChIKeyGEPDGGNIGXEGPP-UHFFFAOYSA-N
XLogP2.08
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N'-(1,3-benzothiazol-2-ylmethyl)-N'-methylethane-1,2-diamine
CID 62687569
3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
CID 13285746
4-[1,3-benzothiazol-2-ylmethyl(methyl)amino]butan-2-ol
CID 113246457
methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoate
CID 60699740
1-(aminomethyl)-N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclopropane-1-carboxamide
CID 115452760
N'-(1,3-benzothiazol-2-ylmethyl)-N-cyclopropyl-N'-methylethane-1,2-diamine
CID 104631221
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(4-chlorophenyl)methyl]-N-methylacetamide
CID 8802915
3-(1,3-benzothiazol-2-yl)propyl-methylcarbamic acid
CID 21273429
N-(1,3-benzothiazol-2-yl)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-ethylacetamide
CID 17488385
N-(1,3-benzothiazol-2-ylmethyl)-2,6-difluoro-N-methylbenzamide
CID 16606856
2-amino-N-(1,3-benzothiazol-2-ylmethyl)-N-methylhexanamide
CID 60937392
1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-1-methylurea
CID 47128028

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzothiazol-2-ylmethyl)-N'-methylpropane-1,3-diamine?
The IUPAC name of N'-(1,3-benzothiazol-2-ylmethyl)-N'-methylpropane-1,3-diamine (CID 81492934) is N'-(1,3-benzothiazol-2-ylmethyl)-N'-methylpropane-1,3-diamine.
What is the SMILES notation for N'-(1,3-benzothiazol-2-ylmethyl)-N'-methylpropane-1,3-diamine?
The canonical SMILES for N'-(1,3-benzothiazol-2-ylmethyl)-N'-methylpropane-1,3-diamine is CN(CCCN)Cc1nc2ccccc2s1.
What is the InChIKey of N'-(1,3-benzothiazol-2-ylmethyl)-N'-methylpropane-1,3-diamine?
The InChIKey is GEPDGGNIGXEGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-15(8-4-7-13)9-12-14-10-5-2-3-6-11(10)16-12/h2-3,5-6H,4,7-9,13H2,1H3.
What are the key properties of N'-(1,3-benzothiazol-2-ylmethyl)-N'-methylpropane-1,3-diamine?
N'-(1,3-benzothiazol-2-ylmethyl)-N'-methylpropane-1,3-diamine has a molecular weight of 235.36 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzothiazol-2-ylmethyl)-N'-methylpropane-1,3-diamine is sourced from PubChem (CID 81492934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).