N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]prop-2-yn-1-amine

C12H12N2S — CID 79274818

IUPACN-[(5-methyl-1,3-benzothiazol-2-yl)methyl]prop-2-yn-1-amine
SMILESC#CCNCc1nc2cc(C)ccc2s1
InChIInChI=1S/C12H12N2S/c1-3-6-13-8-12-14-10-7-9(2)4-5-11(10)15-12/h1,4-5,7,13H,6,8H2,2H3
InChIKeyYRNSUMSJSOSRLC-UHFFFAOYSA-N
MW216.31 g/mol
LogP2.33
Rot. Bonds3

About N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]prop-2-yn-1-amine

N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]prop-2-yn-1-amine (PubChem CID 79274818) has the molecular formula C12H12N2S and a molecular weight of 216.31 g/mol. Its IUPAC name is N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-[(5-methyl-1,3-benzothiazol-2-yl)methyl]prop-2-yn-1-amine
PubChem CID79274818
Molecular FormulaC12H12N2S
Molecular Weight216.31 g/mol
Exact Mass216.07
IUPAC NameN-[(5-methyl-1,3-benzothiazol-2-yl)methyl]prop-2-yn-1-amine
SMILESC#CCNCc1nc2cc(C)ccc2s1
InChIInChI=1S/C12H12N2S/c1-3-6-13-8-12-14-10-7-9(2)4-5-11(10)15-12/h1,4-5,7,13H,6,8H2,2H3
InChIKeyYRNSUMSJSOSRLC-UHFFFAOYSA-N
XLogP2.33
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]propan-1-amine
CID 63066291
2,2,2-trifluoro-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]ethanamine
CID 79258011
(5-methyl-1,3-benzothiazol-2-yl)methanamine;dihydrochloride
CID 126806025
N-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]methyl]prop-2-yn-1-amine
CID 56960296
N-(1,3-benzothiazol-2-ylmethyl)-1-(2,5-dimethylphenyl)methanamine
CID 60669491
N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxy-5-methylphenyl)methanamine
CID 43407746
2-ethyl-6-methyl-1,3-benzothiazole
CID 22899424
ethyl 2-(5-methyl-1,3-benzothiazol-2-yl)acetate
CID 79022075
5-methyl-2-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]-1,3-benzothiazole
CID 170682224
(5-methyl-1,3-benzothiazol-2-yl)sulfanium
CID 23515219
3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]aniline
CID 65345737
5-methyl-2-(piperazin-1-ylmethyl)-1,3-benzothiazole
CID 62309454

Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]prop-2-yn-1-amine?
The IUPAC name of N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]prop-2-yn-1-amine (CID 79274818) is N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]prop-2-yn-1-amine.
What is the SMILES notation for N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]prop-2-yn-1-amine?
The canonical SMILES for N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]prop-2-yn-1-amine is C#CCNCc1nc2cc(C)ccc2s1.
What is the InChIKey of N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]prop-2-yn-1-amine?
The InChIKey is YRNSUMSJSOSRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S/c1-3-6-13-8-12-14-10-7-9(2)4-5-11(10)15-12/h1,4-5,7,13H,6,8H2,2H3.
What are the key properties of N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]prop-2-yn-1-amine?
N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]prop-2-yn-1-amine has a molecular weight of 216.31 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]prop-2-yn-1-amine is sourced from PubChem (CID 79274818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).