3-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]aniline

C16H20N2S — CID 94282036

IUPAC3-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]aniline
SMILESCc1cccc(NCCc2nc3c(s2)CCCC3)c1
InChIInChI=1S/C16H20N2S/c1-12-5-4-6-13(11-12)17-10-9-16-18-14-7-2-3-8-15(14)19-16/h4-6,11,17H,2-3,7-10H2,1H3
InChIKeyBTSUUFZTOMLSKH-UHFFFAOYSA-N
MW272.42 g/mol
LogP3.98
Rot. Bonds4

About 3-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]aniline

3-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]aniline (PubChem CID 94282036) has the molecular formula C16H20N2S and a molecular weight of 272.42 g/mol. Its IUPAC name is 3-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]aniline.

Molecular Properties

Compound Name3-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]aniline
PubChem CID94282036
Molecular FormulaC16H20N2S
Molecular Weight272.42 g/mol
Exact Mass272.13
IUPAC Name3-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]aniline
SMILESCc1cccc(NCCc2nc3c(s2)CCCC3)c1
InChIInChI=1S/C16H20N2S/c1-12-5-4-6-13(11-12)17-10-9-16-18-14-7-2-3-8-15(14)19-16/h4-6,11,17H,2-3,7-10H2,1H3
InChIKeyBTSUUFZTOMLSKH-UHFFFAOYSA-N
XLogP3.98
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-4-nitro-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]aniline
CID 133415389
2-chloro-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyridin-4-amine
CID 133415553
2-fluoro-5-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzenesulfonamide
CID 47093271
2-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-N-methylethanamine
CID 4223788
N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-4,5,6-trimethylpyrimidin-2-amine
CID 163305721
4-methoxy-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidin-2-amine
CID 133415324
N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-6-methoxypyrimidin-4-amine
CID 50974600
5,6-dimethyl-2-pyridin-4-yl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidin-4-amine
CID 133415480
N-(3-bromophenyl)-N'-[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]ethane-1,2-diamine
CID 86814853
3-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]butan-1-amine
CID 94270126
N-(pyridin-3-ylmethyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine
CID 94282826
N-[2-(4-fluorophenyl)ethyl]-3-methylaniline
CID 57041855

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]aniline?
The IUPAC name of 3-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]aniline (CID 94282036) is 3-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]aniline.
What is the SMILES notation for 3-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]aniline?
The canonical SMILES for 3-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]aniline is Cc1cccc(NCCc2nc3c(s2)CCCC3)c1.
What is the InChIKey of 3-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]aniline?
The InChIKey is BTSUUFZTOMLSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2S/c1-12-5-4-6-13(11-12)17-10-9-16-18-14-7-2-3-8-15(14)19-16/h4-6,11,17H,2-3,7-10H2,1H3.
What are the key properties of 3-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]aniline?
3-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]aniline has a molecular weight of 272.42 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]aniline is sourced from PubChem (CID 94282036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).