S-(1,3-benzothiazol-2-yl) N,N-diethylcarbamothioate

C12H14N2OS2 — CID 567790

IUPACS-(1,3-benzothiazol-2-yl) N,N-diethylcarbamothioate
SMILESCCN(CC)C(=O)Sc1nc2ccccc2s1
InChIInChI=1S/C12H14N2OS2/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
InChIKeyKLVODDRHDHNROP-UHFFFAOYSA-N
MW266.39 g/mol
LogP3.85
Rot. Bonds3

About S-(1,3-benzothiazol-2-yl) N,N-diethylcarbamothioate

S-(1,3-benzothiazol-2-yl) N,N-diethylcarbamothioate (PubChem CID 567790) has the molecular formula C12H14N2OS2 and a molecular weight of 266.39 g/mol. Its IUPAC name is S-(1,3-benzothiazol-2-yl) N,N-diethylcarbamothioate.

Molecular Properties

Compound NameS-(1,3-benzothiazol-2-yl) N,N-diethylcarbamothioate
PubChem CID567790
Molecular FormulaC12H14N2OS2
Molecular Weight266.39 g/mol
Exact Mass266.05
IUPAC NameS-(1,3-benzothiazol-2-yl) N,N-diethylcarbamothioate
SMILESCCN(CC)C(=O)Sc1nc2ccccc2s1
InChIInChI=1S/C12H14N2OS2/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
InChIKeyKLVODDRHDHNROP-UHFFFAOYSA-N
XLogP3.85
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', '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
Methabenzthiazuron
CID 29216
3,3'-Diethylthiacarbocyanine iodide
CID 5709759

Frequently Asked Questions

What is the IUPAC name of S-(1,3-benzothiazol-2-yl) N,N-diethylcarbamothioate?
The IUPAC name of S-(1,3-benzothiazol-2-yl) N,N-diethylcarbamothioate (CID 567790) is S-(1,3-benzothiazol-2-yl) N,N-diethylcarbamothioate.
What is the SMILES notation for S-(1,3-benzothiazol-2-yl) N,N-diethylcarbamothioate?
The canonical SMILES for S-(1,3-benzothiazol-2-yl) N,N-diethylcarbamothioate is CCN(CC)C(=O)Sc1nc2ccccc2s1.
What is the InChIKey of S-(1,3-benzothiazol-2-yl) N,N-diethylcarbamothioate?
The InChIKey is KLVODDRHDHNROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS2/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 S-(1,3-benzothiazol-2-yl) N,N-diethylcarbamothioate?
S-(1,3-benzothiazol-2-yl) N,N-diethylcarbamothioate has a molecular weight of 266.39 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1,3-benzothiazol-2-yl) N,N-diethylcarbamothioate is sourced from PubChem (CID 567790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).