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

C17H13F3N2OS2 — CID 142739244

IUPACO-[[7-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate
SMILESCN(C)C(=S)Oc1ccc2cnsc2c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13F3N2OS2/c1-22(2)16(24)23-13-8-5-11-9-21-25-15(11)14(13)10-3-6-12(7-4-10)17(18,19)20/h3-9H,1-2H3
InChIKeyRTENXTMBSFYNQZ-UHFFFAOYSA-N
MW382.43 g/mol
LogP5.21
Rot. Bonds2

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

O-[[7-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate (PubChem CID 142739244) has the molecular formula C17H13F3N2OS2 and a molecular weight of 382.43 g/mol. Its IUPAC name is O-[[7-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameO-[[7-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate
PubChem CID142739244
Molecular FormulaC17H13F3N2OS2
Molecular Weight382.43 g/mol
Exact Mass382.04
IUPAC NameO-[[7-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate
SMILESCN(C)C(=S)Oc1ccc2cnsc2c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13F3N2OS2/c1-22(2)16(24)23-13-8-5-11-9-21-25-15(11)14(13)10-3-6-12(7-4-10)17(18,19)20/h3-9H,1-2H3
InChIKeyRTENXTMBSFYNQZ-UHFFFAOYSA-N
XLogP5.21
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.43
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-[[7-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate?
The IUPAC name of O-[[7-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate (CID 142739244) is O-[[7-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate.
What is the SMILES notation for O-[[7-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate?
The canonical SMILES for O-[[7-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate is CN(C)C(=S)Oc1ccc2cnsc2c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of O-[[7-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate?
The InChIKey is RTENXTMBSFYNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2OS2/c1-22(2)16(24)23-13-8-5-11-9-21-25-15(11)14(13)10-3-6-12(7-4-10)17(18,19)20/h3-9H,1-2H3.
What are the key properties of O-[[7-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate?
O-[[7-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate has a molecular weight of 382.43 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[7-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate is sourced from PubChem (CID 142739244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).