6-[3-(1,3-benzothiazol-4-yl)phenyl]hex-5-yn-1-amine

C19H18N2S — CID 173023271

IUPAC6-[3-(1,3-benzothiazol-4-yl)phenyl]hex-5-yn-1-amine
SMILESNCCCCC#Cc1cccc(-c2cccc3scnc23)c1
InChIInChI=1S/C19H18N2S/c20-12-4-2-1-3-7-15-8-5-9-16(13-15)17-10-6-11-18-19(17)21-14-22-18/h5-6,8-11,13-14H,1-2,4,12,20H2
InChIKeyDJFXKERGILEPDI-UHFFFAOYSA-N
MW306.43 g/mol
LogP4.44
Rot. Bonds4

About 6-[3-(1,3-benzothiazol-4-yl)phenyl]hex-5-yn-1-amine

6-[3-(1,3-benzothiazol-4-yl)phenyl]hex-5-yn-1-amine (PubChem CID 173023271) has the molecular formula C19H18N2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 6-[3-(1,3-benzothiazol-4-yl)phenyl]hex-5-yn-1-amine.

Molecular Properties

Compound Name6-[3-(1,3-benzothiazol-4-yl)phenyl]hex-5-yn-1-amine
PubChem CID173023271
Molecular FormulaC19H18N2S
Molecular Weight306.43 g/mol
Exact Mass306.12
IUPAC Name6-[3-(1,3-benzothiazol-4-yl)phenyl]hex-5-yn-1-amine
SMILESNCCCCC#Cc1cccc(-c2cccc3scnc23)c1
InChIInChI=1S/C19H18N2S/c20-12-4-2-1-3-7-15-8-5-9-16(13-15)17-10-6-11-18-19(17)21-14-22-18/h5-6,8-11,13-14H,1-2,4,12,20H2
InChIKeyDJFXKERGILEPDI-UHFFFAOYSA-N
XLogP4.44
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 54.44
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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Frequently Asked Questions

What is the IUPAC name of 6-[3-(1,3-benzothiazol-4-yl)phenyl]hex-5-yn-1-amine?
The IUPAC name of 6-[3-(1,3-benzothiazol-4-yl)phenyl]hex-5-yn-1-amine (CID 173023271) is 6-[3-(1,3-benzothiazol-4-yl)phenyl]hex-5-yn-1-amine.
What is the SMILES notation for 6-[3-(1,3-benzothiazol-4-yl)phenyl]hex-5-yn-1-amine?
The canonical SMILES for 6-[3-(1,3-benzothiazol-4-yl)phenyl]hex-5-yn-1-amine is NCCCCC#Cc1cccc(-c2cccc3scnc23)c1.
What is the InChIKey of 6-[3-(1,3-benzothiazol-4-yl)phenyl]hex-5-yn-1-amine?
The InChIKey is DJFXKERGILEPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2S/c20-12-4-2-1-3-7-15-8-5-9-16(13-15)17-10-6-11-18-19(17)21-14-22-18/h5-6,8-11,13-14H,1-2,4,12,20H2.
What are the key properties of 6-[3-(1,3-benzothiazol-4-yl)phenyl]hex-5-yn-1-amine?
6-[3-(1,3-benzothiazol-4-yl)phenyl]hex-5-yn-1-amine has a molecular weight of 306.43 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1,3-benzothiazol-4-yl)phenyl]hex-5-yn-1-amine is sourced from PubChem (CID 173023271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).