1-methyl-1-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydro-2,1-benzothiazol-1-ium-3-thione

C16H20NS2+ — CID 40543941

IUPAC1-methyl-1-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydro-2,1-benzothiazol-1-ium-3-thione
SMILESC[C@H](c1ccccc1)[N+]1(C)SC(=S)C2=C1CCCC2
InChIInChI=1S/C16H20NS2/c1-12(13-8-4-3-5-9-13)17(2)15-11-7-6-10-14(15)16(18)19-17/h3-5,8-9,12H,6-7,10-11H2,1-2H3/q+1/t12-,17?/m1/s1
InChIKeyCQBDXYYWYKHWPD-MTATWXBHSA-N
MW290.48 g/mol
LogP5.01
Rot. Bonds2

About 1-methyl-1-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydro-2,1-benzothiazol-1-ium-3-thione

1-methyl-1-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydro-2,1-benzothiazol-1-ium-3-thione (PubChem CID 40543941) has the molecular formula C16H20NS2+ and a molecular weight of 290.48 g/mol. Its IUPAC name is 1-methyl-1-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydro-2,1-benzothiazol-1-ium-3-thione.

Molecular Properties

Compound Name1-methyl-1-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydro-2,1-benzothiazol-1-ium-3-thione
PubChem CID40543941
Molecular FormulaC16H20NS2+
Molecular Weight290.48 g/mol
Exact Mass290.10
IUPAC Name1-methyl-1-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydro-2,1-benzothiazol-1-ium-3-thione
SMILESC[C@H](c1ccccc1)[N+]1(C)SC(=S)C2=C1CCCC2
InChIInChI=1S/C16H20NS2/c1-12(13-8-4-3-5-9-13)17(2)15-11-7-6-10-14(15)16(18)19-17/h3-5,8-9,12H,6-7,10-11H2,1-2H3/q+1/t12-,17?/m1/s1
InChIKeyCQBDXYYWYKHWPD-MTATWXBHSA-N
XLogP5.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.48
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydro-2,1-benzothiazol-1-ium-3-thione?
The IUPAC name of 1-methyl-1-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydro-2,1-benzothiazol-1-ium-3-thione (CID 40543941) is 1-methyl-1-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydro-2,1-benzothiazol-1-ium-3-thione.
What is the SMILES notation for 1-methyl-1-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydro-2,1-benzothiazol-1-ium-3-thione?
The canonical SMILES for 1-methyl-1-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydro-2,1-benzothiazol-1-ium-3-thione is C[C@H](c1ccccc1)[N+]1(C)SC(=S)C2=C1CCCC2.
What is the InChIKey of 1-methyl-1-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydro-2,1-benzothiazol-1-ium-3-thione?
The InChIKey is CQBDXYYWYKHWPD-MTATWXBHSA-N. The full InChI is InChI=1S/C16H20NS2/c1-12(13-8-4-3-5-9-13)17(2)15-11-7-6-10-14(15)16(18)19-17/h3-5,8-9,12H,6-7,10-11H2,1-2H3/q+1/t12-,17?/m1/s1.
What are the key properties of 1-methyl-1-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydro-2,1-benzothiazol-1-ium-3-thione?
1-methyl-1-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydro-2,1-benzothiazol-1-ium-3-thione has a molecular weight of 290.48 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydro-2,1-benzothiazol-1-ium-3-thione is sourced from PubChem (CID 40543941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).