2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dimethylphenyl)ethanamine

C17H18N2S2 — CID 64615749

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dimethylphenyl)ethanamine
SMILESCc1ccc(C(N)CSc2nc3ccccc3s2)c(C)c1
InChIInChI=1S/C17H18N2S2/c1-11-7-8-13(12(2)9-11)14(18)10-20-17-19-15-5-3-4-6-16(15)21-17/h3-9,14H,10,18H2,1-2H3
InChIKeyALKKVSAADXGBPX-UHFFFAOYSA-N
MW314.48 g/mol
LogP4.71
Rot. Bonds4

About 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dimethylphenyl)ethanamine

2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dimethylphenyl)ethanamine (PubChem CID 64615749) has the molecular formula C17H18N2S2 and a molecular weight of 314.48 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dimethylphenyl)ethanamine.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dimethylphenyl)ethanamine
PubChem CID64615749
Molecular FormulaC17H18N2S2
Molecular Weight314.48 g/mol
Exact Mass314.09
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dimethylphenyl)ethanamine
SMILESCc1ccc(C(N)CSc2nc3ccccc3s2)c(C)c1
InChIInChI=1S/C17H18N2S2/c1-11-7-8-13(12(2)9-11)14(18)10-20-17-19-15-5-3-4-6-16(15)21-17/h3-9,14H,10,18H2,1-2H3
InChIKeyALKKVSAADXGBPX-UHFFFAOYSA-N
XLogP4.71
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-difluorophenyl)ethanamine
CID 107524402
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2,4-dimethylphenyl)ethanamine
CID 64650155
2-[(2S)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]sulfanyl-1,3-benzothiazole
CID 101004249
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-methylphenyl)ethanesulfonamide
CID 91142408
1-(1,3-benzothiazol-2-ylsulfanyl)-3-(2,4,6-trimethylphenoxy)propan-2-ol
CID 127243975
3-(1,3-benzothiazol-2-ylsulfanyl)-1,1,1-trifluoropropan-2-amine
CID 21478228
2-[(5-methyl-1,3-benzothiazol-2-yl)sulfanyl]-1-(2-methylphenyl)ethanesulfonamide
CID 91560755
(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-2-amine
CID 59439351
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-1-ol
CID 66009891
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanamide
CID 70410872
2-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-1,3-benzothiazole
CID 4196112
2-(3-bromophenyl)sulfanyl-1-(2,4-dimethylphenyl)ethanamine
CID 64634951

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dimethylphenyl)ethanamine?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dimethylphenyl)ethanamine (CID 64615749) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dimethylphenyl)ethanamine.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dimethylphenyl)ethanamine?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dimethylphenyl)ethanamine is Cc1ccc(C(N)CSc2nc3ccccc3s2)c(C)c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dimethylphenyl)ethanamine?
The InChIKey is ALKKVSAADXGBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S2/c1-11-7-8-13(12(2)9-11)14(18)10-20-17-19-15-5-3-4-6-16(15)21-17/h3-9,14H,10,18H2,1-2H3.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dimethylphenyl)ethanamine?
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dimethylphenyl)ethanamine has a molecular weight of 314.48 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dimethylphenyl)ethanamine is sourced from PubChem (CID 64615749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).