1-(1,3-benzothiazol-2-yl)-2-(3-but-1-ynylphenyl)ethanamine

C19H18N2S — CID 168913459

IUPAC1-(1,3-benzothiazol-2-yl)-2-(3-but-1-ynylphenyl)ethanamine
SMILESCCC#Cc1cccc(CC(N)c2nc3ccccc3s2)c1
InChIInChI=1S/C19H18N2S/c1-2-3-7-14-8-6-9-15(12-14)13-16(20)19-21-17-10-4-5-11-18(17)22-19/h4-6,8-12,16H,2,13,20H2,1H3
InChIKeyBLDNXCYJTMTPHR-UHFFFAOYSA-N
MW306.43 g/mol
LogP4.30
Rot. Bonds3

About 1-(1,3-benzothiazol-2-yl)-2-(3-but-1-ynylphenyl)ethanamine

1-(1,3-benzothiazol-2-yl)-2-(3-but-1-ynylphenyl)ethanamine (PubChem CID 168913459) has the molecular formula C19H18N2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-2-(3-but-1-ynylphenyl)ethanamine.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-2-(3-but-1-ynylphenyl)ethanamine
PubChem CID168913459
Molecular FormulaC19H18N2S
Molecular Weight306.43 g/mol
Exact Mass306.12
IUPAC Name1-(1,3-benzothiazol-2-yl)-2-(3-but-1-ynylphenyl)ethanamine
SMILESCCC#Cc1cccc(CC(N)c2nc3ccccc3s2)c1
InChIInChI=1S/C19H18N2S/c1-2-3-7-14-8-6-9-15(12-14)13-16(20)19-21-17-10-4-5-11-18(17)22-19/h4-6,8-12,16H,2,13,20H2,1H3
InChIKeyBLDNXCYJTMTPHR-UHFFFAOYSA-N
XLogP4.30
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(1,3-benzothiazol-2-yl)-2-(3-but-1-ynylphenyl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-(1,3-benzothiazol-2-yl)-2-(3-prop-1-ynylphenyl)ethyl]aniline
CID 168913566
1-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)ethanamine
CID 43314644
1-(1,3-benzothiazol-2-yl)-2-(2-methoxyphenyl)ethanamine
CID 43314632
1-(1,3-benzothiazol-2-yl)-2-[4-(difluoromethyl)phenyl]ethanamine
CID 115524719
2-(3-but-1-ynylphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-N-phenylsulfanylethanamine
CID 168913294
1-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylethanamine
CID 79511944
N-[1-(1,3-benzothiazol-2-yl)-2-(3-prop-1-ynylphenyl)ethyl]formamide;2-methoxy-2-methylpropane
CID 168913276
1-(1,3-benzothiazol-2-yl)-2-thiophen-2-ylethanamine
CID 43314623
1-(1,3-benzothiazol-2-yl)-2-(3-methylthiophen-2-yl)ethanamine
CID 43314618
1-(1,3-benzothiazol-2-yl)-3-phenylbutan-1-amine
CID 61100465
1-(1,3-benzothiazol-2-yl)-2-(3-ethylphenyl)ethanol;2,2-dimethylpropane;ethane;propa-1,2-diene
CID 168913216
2-(1-benzofuran-3-yl)-1-(1,3-benzothiazol-2-yl)ethanamine
CID 80702671

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-2-(3-but-1-ynylphenyl)ethanamine?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-2-(3-but-1-ynylphenyl)ethanamine (CID 168913459) is 1-(1,3-benzothiazol-2-yl)-2-(3-but-1-ynylphenyl)ethanamine.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-2-(3-but-1-ynylphenyl)ethanamine?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-2-(3-but-1-ynylphenyl)ethanamine is CCC#Cc1cccc(CC(N)c2nc3ccccc3s2)c1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-2-(3-but-1-ynylphenyl)ethanamine?
The InChIKey is BLDNXCYJTMTPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2S/c1-2-3-7-14-8-6-9-15(12-14)13-16(20)19-21-17-10-4-5-11-18(17)22-19/h4-6,8-12,16H,2,13,20H2,1H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-2-(3-but-1-ynylphenyl)ethanamine?
1-(1,3-benzothiazol-2-yl)-2-(3-but-1-ynylphenyl)ethanamine has a molecular weight of 306.43 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-2-(3-but-1-ynylphenyl)ethanamine is sourced from PubChem (CID 168913459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).