4-(1,3-benzothiazol-2-yl)-N-methylbut-3-yn-1-amine

C12H12N2S — CID 170464451

IUPAC4-(1,3-benzothiazol-2-yl)-N-methylbut-3-yn-1-amine
SMILESCNCCC#Cc1nc2ccccc2s1
InChIInChI=1S/C12H12N2S/c1-13-9-5-4-8-12-14-10-6-2-3-7-11(10)15-12/h2-3,6-7,13H,5,9H2,1H3
InChIKeyZQZLNQUZMLLVNM-UHFFFAOYSA-N
MW216.31 g/mol
LogP2.26
Rot. Bonds2

About 4-(1,3-benzothiazol-2-yl)-N-methylbut-3-yn-1-amine

4-(1,3-benzothiazol-2-yl)-N-methylbut-3-yn-1-amine (PubChem CID 170464451) has the molecular formula C12H12N2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-N-methylbut-3-yn-1-amine.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N-methylbut-3-yn-1-amine
PubChem CID170464451
Molecular FormulaC12H12N2S
Molecular Weight216.31 g/mol
Exact Mass216.07
IUPAC Name4-(1,3-benzothiazol-2-yl)-N-methylbut-3-yn-1-amine
SMILESCNCCC#Cc1nc2ccccc2s1
InChIInChI=1S/C12H12N2S/c1-13-9-5-4-8-12-14-10-6-2-3-7-11(10)15-12/h2-3,6-7,13H,5,9H2,1H3
InChIKeyZQZLNQUZMLLVNM-UHFFFAOYSA-N
XLogP2.26
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 52.26
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

5-(1,3-benzothiazol-2-yl)pent-4-yn-1-ol
CID 122241630
3-(1,3-benzothiazol-2-yl)prop-2-yne-1-thiol
CID 169486691
N-methyl-4-quinoxalin-2-ylbut-3-yn-1-amine
CID 170464484
4-[2-(1,3-benzothiazol-2-yl)ethynyl]-N,N-bis[4-[2-(1,3-benzothiazol-2-yl)ethynyl]phenyl]aniline
CID 56652511
benzyl N-[4-(6-methoxy-1,3-benzothiazol-2-yl)but-3-ynyl]carbamate
CID 170463304
1-[4-(1,3-benzothiazol-2-yloxy)phenyl]-N-methylmethanamine
CID 69154883
2-[4-(methylamino)but-1-ynyl]phenol
CID 170463739
4-(2,6-difluoro-4-pyridinyl)-N-methylbut-3-yn-1-amine
CID 170465388
2-[4-(6-methyl-2-pyridinyl)but-3-ynyl]-1,3-benzothiazole
CID 66598206
2-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-1-amine
CID 62578110
2-(1,3-benzothiazol-2-yloxy)acetic acid;N-methylaniline
CID 70566955
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(methylamino)acetamide
CID 114996265

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-methylbut-3-yn-1-amine?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-methylbut-3-yn-1-amine (CID 170464451) is 4-(1,3-benzothiazol-2-yl)-N-methylbut-3-yn-1-amine.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N-methylbut-3-yn-1-amine?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N-methylbut-3-yn-1-amine is CNCCC#Cc1nc2ccccc2s1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N-methylbut-3-yn-1-amine?
The InChIKey is ZQZLNQUZMLLVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S/c1-13-9-5-4-8-12-14-10-6-2-3-7-11(10)15-12/h2-3,6-7,13H,5,9H2,1H3.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-N-methylbut-3-yn-1-amine?
4-(1,3-benzothiazol-2-yl)-N-methylbut-3-yn-1-amine has a molecular weight of 216.31 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-N-methylbut-3-yn-1-amine is sourced from PubChem (CID 170464451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).