1,3-benzothiazol-2-yl N,N-diethylcarbamodithioate

C12H14N2S3 — CID 7229

IUPAC1,3-benzothiazol-2-yl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)Sc1nc2ccccc2s1
InChIInChI=1S/C12H14N2S3/c1-3-14(4-2)12(15)17-11-13-9-7-5-6-8-10(9)16-11/h5-8H,3-4H2,1-2H3
InChIKeyLFMQNMXVVXHZCC-UHFFFAOYSA-N
MW282.46 g/mol
LogP4.02
Rot. Bonds3

About 1,3-benzothiazol-2-yl N,N-diethylcarbamodithioate

1,3-benzothiazol-2-yl N,N-diethylcarbamodithioate (PubChem CID 7229) has the molecular formula C12H14N2S3 and a molecular weight of 282.46 g/mol. Its IUPAC name is 1,3-benzothiazol-2-yl N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name1,3-benzothiazol-2-yl N,N-diethylcarbamodithioate
PubChem CID7229
Molecular FormulaC12H14N2S3
Molecular Weight282.46 g/mol
Exact Mass282.03
IUPAC Name1,3-benzothiazol-2-yl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)Sc1nc2ccccc2s1
InChIInChI=1S/C12H14N2S3/c1-3-14(4-2)12(15)17-11-13-9-7-5-6-8-10(9)16-11/h5-8H,3-4H2,1-2H3
InChIKeyLFMQNMXVVXHZCC-UHFFFAOYSA-N
XLogP4.02
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.46
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Accelerator DM
CID 8447
2-(Thiocyanomethylthio)benzothiazole
CID 30692
Benzothiazole
CID 7222
Accelerator CZ
CID 7232
Sodium 2-mercaptobenzothiazole
CID 3714831
2-(4-Morpholino)thiobenzothiazole
CID 7619
Dithiazanine Iodide
CID 5702697
2-(Methylthio)benzothiazole
CID 11989
N-(1,1-Dimethylethyl)-2-benzothiazolesulfenamide
CID 7230
2-Methylbenzothiazole
CID 8446
Benzo(d)thiazol-2-amine
CID 8706
3,3'-Diethylthiacarbocyanine iodide
CID 5709759

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-yl N,N-diethylcarbamodithioate?
The IUPAC name of 1,3-benzothiazol-2-yl N,N-diethylcarbamodithioate (CID 7229) is 1,3-benzothiazol-2-yl N,N-diethylcarbamodithioate.
What is the SMILES notation for 1,3-benzothiazol-2-yl N,N-diethylcarbamodithioate?
The canonical SMILES for 1,3-benzothiazol-2-yl N,N-diethylcarbamodithioate is CCN(CC)C(=S)Sc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-yl N,N-diethylcarbamodithioate?
The InChIKey is LFMQNMXVVXHZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S3/c1-3-14(4-2)12(15)17-11-13-9-7-5-6-8-10(9)16-11/h5-8H,3-4H2,1-2H3.
What are the key properties of 1,3-benzothiazol-2-yl N,N-diethylcarbamodithioate?
1,3-benzothiazol-2-yl N,N-diethylcarbamodithioate has a molecular weight of 282.46 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-yl N,N-diethylcarbamodithioate is sourced from PubChem (CID 7229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).