1-(1,3-benzothiazol-2-yl)-N-(thian-4-ylmethyl)ethanamine

C15H20N2S2 — CID 115719986

IUPAC1-(1,3-benzothiazol-2-yl)-N-(thian-4-ylmethyl)ethanamine
SMILESCC(NCC1CCSCC1)c1nc2ccccc2s1
InChIInChI=1S/C15H20N2S2/c1-11(16-10-12-6-8-18-9-7-12)15-17-13-4-2-3-5-14(13)19-15/h2-5,11-12,16H,6-10H2,1H3
InChIKeyHWVQJYAKNOZKID-UHFFFAOYSA-N
MW292.47 g/mol
LogP4.09
Rot. Bonds4

About 1-(1,3-benzothiazol-2-yl)-N-(thian-4-ylmethyl)ethanamine

1-(1,3-benzothiazol-2-yl)-N-(thian-4-ylmethyl)ethanamine (PubChem CID 115719986) has the molecular formula C15H20N2S2 and a molecular weight of 292.47 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-N-(thian-4-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-N-(thian-4-ylmethyl)ethanamine
PubChem CID115719986
Molecular FormulaC15H20N2S2
Molecular Weight292.47 g/mol
Exact Mass292.11
IUPAC Name1-(1,3-benzothiazol-2-yl)-N-(thian-4-ylmethyl)ethanamine
SMILESCC(NCC1CCSCC1)c1nc2ccccc2s1
InChIInChI=1S/C15H20N2S2/c1-11(16-10-12-6-8-18-9-7-12)15-17-13-4-2-3-5-14(13)19-15/h2-5,11-12,16H,6-10H2,1H3
InChIKeyHWVQJYAKNOZKID-UHFFFAOYSA-N
XLogP4.09
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.47
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzothiazol-2-yl)-N-(2-cyclopentylethyl)ethanamine
CID 54932145
1-(1,3-benzothiazol-2-yl)-N-[2-(cyclopropylmethoxy)ethyl]ethanamine
CID 103782827
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N'-cyclopropyl-N'-methylethane-1,2-diamine
CID 62976259
1-(1,3-benzothiazol-2-yl)-N-[(1,4-dimethylpiperazin-2-yl)methyl]ethanamine
CID 63897986
1-(1,3-benzothiazol-2-yl)-N-(2-methylsulfanylethyl)ethanamine
CID 60672734
1-(1,3-benzothiazol-2-yl)-N-[2-(2-methylpropoxy)ethyl]ethanamine
CID 115713749
1-[[1-(1,3-benzothiazol-2-yl)ethylamino]methyl]-4-methylcyclohexan-1-ol
CID 65117649
2-[1-[[1-(1,3-benzothiazol-2-yl)ethylamino]methyl]cyclopropyl]ethanol
CID 114750790
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 43179013
1-[[1-(1,3-benzothiazol-2-yl)ethylamino]methyl]-N,N-dimethylcyclopentan-1-amine
CID 78914354
1-(1,3-benzothiazol-2-yl)-N-[(1-methylsulfanylcyclopropyl)methyl]ethanamine
CID 107270126
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methylsulfinylpropan-1-amine
CID 113261728

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-N-(thian-4-ylmethyl)ethanamine?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-N-(thian-4-ylmethyl)ethanamine (CID 115719986) is 1-(1,3-benzothiazol-2-yl)-N-(thian-4-ylmethyl)ethanamine.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-N-(thian-4-ylmethyl)ethanamine?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-N-(thian-4-ylmethyl)ethanamine is CC(NCC1CCSCC1)c1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-N-(thian-4-ylmethyl)ethanamine?
The InChIKey is HWVQJYAKNOZKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2S2/c1-11(16-10-12-6-8-18-9-7-12)15-17-13-4-2-3-5-14(13)19-15/h2-5,11-12,16H,6-10H2,1H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-N-(thian-4-ylmethyl)ethanamine?
1-(1,3-benzothiazol-2-yl)-N-(thian-4-ylmethyl)ethanamine has a molecular weight of 292.47 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-N-(thian-4-ylmethyl)ethanamine is sourced from PubChem (CID 115719986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).