2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-phenylethanethione

C16H13NS2 — CID 71439340

IUPAC2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-phenylethanethione
SMILESCN1C(=CC(=S)c2ccccc2)Sc2ccccc21
InChIInChI=1S/C16H13NS2/c1-17-13-9-5-6-10-15(13)19-16(17)11-14(18)12-7-3-2-4-8-12/h2-11H,1H3
InChIKeyARGONKSDHSCICC-UHFFFAOYSA-N
MW283.42 g/mol
LogP4.49
Rot. Bonds2

About 2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-phenylethanethione

2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-phenylethanethione (PubChem CID 71439340) has the molecular formula C16H13NS2 and a molecular weight of 283.42 g/mol. Its IUPAC name is 2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-phenylethanethione.

Molecular Properties

Compound Name2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-phenylethanethione
PubChem CID71439340
Molecular FormulaC16H13NS2
Molecular Weight283.42 g/mol
Exact Mass283.05
IUPAC Name2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-phenylethanethione
SMILESCN1C(=CC(=S)c2ccccc2)Sc2ccccc21
InChIInChI=1S/C16H13NS2/c1-17-13-9-5-6-10-15(13)19-16(17)11-14(18)12-7-3-2-4-8-12/h2-11H,1H3
InChIKeyARGONKSDHSCICC-UHFFFAOYSA-N
XLogP4.49
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-phenylethanethione?
The IUPAC name of 2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-phenylethanethione (CID 71439340) is 2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-phenylethanethione.
What is the SMILES notation for 2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-phenylethanethione?
The canonical SMILES for 2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-phenylethanethione is CN1C(=CC(=S)c2ccccc2)Sc2ccccc21.
What is the InChIKey of 2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-phenylethanethione?
The InChIKey is ARGONKSDHSCICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NS2/c1-17-13-9-5-6-10-15(13)19-16(17)11-14(18)12-7-3-2-4-8-12/h2-11H,1H3.
What are the key properties of 2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-phenylethanethione?
2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-phenylethanethione has a molecular weight of 283.42 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-phenylethanethione is sourced from PubChem (CID 71439340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).