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

C17H13F3N2O2S2 — CID 142739261

IUPACS-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc2cnsc2c1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H13F3N2O2S2/c1-22(2)16(23)25-13-8-5-11-9-21-26-15(11)14(13)10-3-6-12(7-4-10)24-17(18,19)20/h3-9H,1-2H3
InChIKeyGPMGWSLDCXSSTC-UHFFFAOYSA-N
MW398.43 g/mol
LogP5.64
Rot. Bonds3

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

S-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate (PubChem CID 142739261) has the molecular formula C17H13F3N2O2S2 and a molecular weight of 398.43 g/mol. Its IUPAC name is S-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate
PubChem CID142739261
Molecular FormulaC17H13F3N2O2S2
Molecular Weight398.43 g/mol
Exact Mass398.04
IUPAC NameS-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc2cnsc2c1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H13F3N2O2S2/c1-22(2)16(23)25-13-8-5-11-9-21-26-15(11)14(13)10-3-6-12(7-4-10)24-17(18,19)20/h3-9H,1-2H3
InChIKeyGPMGWSLDCXSSTC-UHFFFAOYSA-N
XLogP5.64
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.43
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[[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

2-Methyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]propanoic acid
CID 121461412
6-Methoxy-7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazole
CID 131985815
Tert-butyl 2-methyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]propanoate
CID 131985817
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-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate
CID 142739270
dimethylcarbamothioic S-acid;2,4,4-trimethyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]pentanoic acid
CID 160859029
2,4,4-Trimethyl-2-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]sulfanyl]pentanoic acid
CID 160859030

Frequently Asked Questions

What is the IUPAC name of S-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate?
The IUPAC name of S-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate (CID 142739261) is S-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1ccc2cnsc2c1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of S-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate?
The InChIKey is GPMGWSLDCXSSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O2S2/c1-22(2)16(23)25-13-8-5-11-9-21-26-15(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 S-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate?
S-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate has a molecular weight of 398.43 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate is sourced from PubChem (CID 142739261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).