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

C17H13F3N2OS2 — CID 142739255

IUPACS-[[7-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc2cnsc2c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13F3N2OS2/c1-22(2)16(23)24-13-8-5-11-9-21-25-15(11)14(13)10-3-6-12(7-4-10)17(18,19)20/h3-9H,1-2H3
InChIKeyGVNZLJQJKMJSKZ-UHFFFAOYSA-N
MW382.43 g/mol
LogP5.76
Rot. Bonds2

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

S-[[7-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate (PubChem CID 142739255) has the molecular formula C17H13F3N2OS2 and a molecular weight of 382.43 g/mol. Its IUPAC name is S-[[7-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[[7-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate
PubChem CID142739255
Molecular FormulaC17H13F3N2OS2
Molecular Weight382.43 g/mol
Exact Mass382.04
IUPAC NameS-[[7-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc2cnsc2c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13F3N2OS2/c1-22(2)16(23)24-13-8-5-11-9-21-25-15(11)14(13)10-3-6-12(7-4-10)17(18,19)20/h3-9H,1-2H3
InChIKeyGVNZLJQJKMJSKZ-UHFFFAOYSA-N
XLogP5.76
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.43
LogP ≤ 55.76
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

6-methoxy-7-[4-(trifluoromethoxy)phenyl]-1,2-benzothiazole
CID 131985815
4-[4-(trifluoromethyl)phenyl]-6H-[1,2]thiazolo[4,5-d]pyridazin-7-one
CID 174267749
S-[2-(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate
CID 14795411
1-(chloromethyl)-3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]urea
CID 21398150
N,N-dimethyl-2-[5-(trifluoromethyl)-2-pyridinyl]propanamide
CID 177429162
methyl-[4-(trifluoromethyl)phenyl]carbamic acid
CID 54260410
1-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxamide
CID 163481730
2,4-bis[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pentan-3-one
CID 152700854
trimethyl-[4-[2,4,6-tris[4-(trifluoromethyl)phenyl]-3,5-bis(4-trimethylsilylphenyl)phenyl]phenyl]silane
CID 102366685
[2-chloro-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanol
CID 131866706
N,N,7-trimethyl-8-oxo-2-[4-(trifluoromethyl)phenyl]purine-9-carboxamide
CID 51034092
2-[N-methyl-4-(trifluoromethyl)anilino]-2-oxoacetic acid
CID 83630391

Frequently Asked Questions

What is the IUPAC name of S-[[7-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate?
The IUPAC name of S-[[7-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate (CID 142739255) is S-[[7-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[[7-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[[7-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1ccc2cnsc2c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of S-[[7-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate?
The InChIKey is GVNZLJQJKMJSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2OS2/c1-22(2)16(23)24-13-8-5-11-9-21-25-15(11)14(13)10-3-6-12(7-4-10)17(18,19)20/h3-9H,1-2H3.
What are the key properties of S-[[7-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate?
S-[[7-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate has a molecular weight of 382.43 g/mol, XLogP of 5.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[7-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate is sourced from PubChem (CID 142739255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).