O-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate

C17H13F3N2O2S2 — CID 142739270

IUPACO-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate
SMILESCN(C)C(=S)Oc1ccc2cnsc2c1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H13F3N2O2S2/c1-22(2)16(25)23-13-8-5-11-9-21-26-15(11)14(13)10-3-6-12(7-4-10)24-17(18,19)20/h3-9H,1-2H3
InChIKeyVQVTYFFTAHWMFN-UHFFFAOYSA-N
MW398.43 g/mol
LogP5.09
Rot. Bonds3

About O-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate

O-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate (PubChem CID 142739270) has the molecular formula C17H13F3N2O2S2 and a molecular weight of 398.43 g/mol. Its IUPAC name is O-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameO-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate
PubChem CID142739270
Molecular FormulaC17H13F3N2O2S2
Molecular Weight398.43 g/mol
Exact Mass398.04
IUPAC NameO-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate
SMILESCN(C)C(=S)Oc1ccc2cnsc2c1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H13F3N2O2S2/c1-22(2)16(25)23-13-8-5-11-9-21-26-15(11)14(13)10-3-6-12(7-4-10)24-17(18,19)20/h3-9H,1-2H3
InChIKeyVQVTYFFTAHWMFN-UHFFFAOYSA-N
XLogP5.09
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.43
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze O-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-Fluoro-6-methoxy-1,2-benzothiazol-7-yl)benzonitrile
CID 131985790
4-(5-Fluoro-6-methoxy-1,2-benzothiazol-7-yl)benzonitrile
CID 131985793
6-Methoxy-7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazole
CID 131985815
2-Fluoro-4-(6-methoxy-1,2-benzothiazol-7-yl)benzonitrile
CID 131985823
7-(4-Fluoronaphthalen-1-yl)-6-methoxy-1,2-benzothiazole
CID 131985834
6-Methoxy-7-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole
CID 131985849
6-Tert-butylsulfanyl-7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazole
CID 132084521
O-[[7-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate
CID 142739244
O-[[7-(4-fluoronaphthalen-1-yl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate
CID 142739259
O-[[7-(4-cyano-3-fluorophenyl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate
CID 142739260
S-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate
CID 142739261
O-[[7-(4-cyanophenyl)-4-fluoro-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate
CID 142739277

Frequently Asked Questions

What is the IUPAC name of O-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate?
The IUPAC name of O-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate (CID 142739270) is O-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate.
What is the SMILES notation for O-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate?
The canonical SMILES for O-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate is CN(C)C(=S)Oc1ccc2cnsc2c1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of O-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate?
The InChIKey is VQVTYFFTAHWMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O2S2/c1-22(2)16(25)23-13-8-5-11-9-21-26-15(11)14(13)10-3-6-12(7-4-10)24-17(18,19)20/h3-9H,1-2H3.
What are the key properties of O-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate?
O-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate has a molecular weight of 398.43 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate is sourced from PubChem (CID 142739270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).