bis(2,3-dihydro-1,3-benzothiazol-2-yl)methanethione

C15H12N2S3 — CID 175478062

IUPACbis(2,3-dihydro-1,3-benzothiazol-2-yl)methanethione
SMILESS=C(C1Nc2ccccc2S1)C1Nc2ccccc2S1
InChIInChI=1S/C15H12N2S3/c18-13(14-16-9-5-1-3-7-11(9)19-14)15-17-10-6-2-4-8-12(10)20-15/h1-8,14-17H
InChIKeyWMMWYLGCMLQGKD-UHFFFAOYSA-N
MW316.48 g/mol
LogP4.44
Rot. Bonds2

About bis(2,3-dihydro-1,3-benzothiazol-2-yl)methanethione

bis(2,3-dihydro-1,3-benzothiazol-2-yl)methanethione (PubChem CID 175478062) has the molecular formula C15H12N2S3 and a molecular weight of 316.48 g/mol. Its IUPAC name is bis(2,3-dihydro-1,3-benzothiazol-2-yl)methanethione.

Molecular Properties

Compound Namebis(2,3-dihydro-1,3-benzothiazol-2-yl)methanethione
PubChem CID175478062
Molecular FormulaC15H12N2S3
Molecular Weight316.48 g/mol
Exact Mass316.02
IUPAC Namebis(2,3-dihydro-1,3-benzothiazol-2-yl)methanethione
SMILESS=C(C1Nc2ccccc2S1)C1Nc2ccccc2S1
InChIInChI=1S/C15H12N2S3/c18-13(14-16-9-5-1-3-7-11(9)19-14)15-17-10-6-2-4-8-12(10)20-15/h1-8,14-17H
InChIKeyWMMWYLGCMLQGKD-UHFFFAOYSA-N
XLogP4.44
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.48
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1,3-benzothiazol-2-yl)-2,2-dimethylpropan-1-one
CID 140594652
(2S)-2-[(2R)-2,3-dihydro-1,3-benzothiazol-2-yl]-2,3-dihydro-1,3-benzothiazole
CID 92543565
2-(2,3-dihydro-1,3-benzothiazol-2-yldisulfanyl)-2,3-dihydro-1,3-benzothiazole;ethane
CID 91078039
ethane;2-methyl-2,3-dihydro-1,3-benzothiazole
CID 145235335
(2R)-2-phenyl-2,3-dihydro-1,3-benzothiazole
CID 92935373
N,N-dimethyl-2,3-dihydro-1,3-benzothiazol-2-amine
CID 146243816
2-(2,3-dihydro-1,3-benzothiazol-2-yl)acetic acid
CID 154116351
ethane;2-ethyl-2,3-dihydro-1,3-benzothiazole
CID 142049429
(2R)-2-(2-chlorophenyl)-2,3-dihydro-1,3-benzothiazole
CID 6928885
2,3-bis(ethenyl)-3,4-dihydro-2H-1,4-benzothiazine
CID 143790413
(1R,2S,3S)-1-[(2S)-2,3-dihydro-1,3-benzothiazol-2-yl]butane-1,2,3,4-tetrol
CID 6932553
2-methyl-4H-1,4-benzothiazine-3-thione
CID 84614586

Frequently Asked Questions

What is the IUPAC name of bis(2,3-dihydro-1,3-benzothiazol-2-yl)methanethione?
The IUPAC name of bis(2,3-dihydro-1,3-benzothiazol-2-yl)methanethione (CID 175478062) is bis(2,3-dihydro-1,3-benzothiazol-2-yl)methanethione.
What is the SMILES notation for bis(2,3-dihydro-1,3-benzothiazol-2-yl)methanethione?
The canonical SMILES for bis(2,3-dihydro-1,3-benzothiazol-2-yl)methanethione is S=C(C1Nc2ccccc2S1)C1Nc2ccccc2S1.
What is the InChIKey of bis(2,3-dihydro-1,3-benzothiazol-2-yl)methanethione?
The InChIKey is WMMWYLGCMLQGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2S3/c18-13(14-16-9-5-1-3-7-11(9)19-14)15-17-10-6-2-4-8-12(10)20-15/h1-8,14-17H.
What are the key properties of bis(2,3-dihydro-1,3-benzothiazol-2-yl)methanethione?
bis(2,3-dihydro-1,3-benzothiazol-2-yl)methanethione has a molecular weight of 316.48 g/mol, XLogP of 4.44, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3-dihydro-1,3-benzothiazol-2-yl)methanethione is sourced from PubChem (CID 175478062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).