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

C20H15FN2OS2 — CID 142739259

IUPACO-[[7-(4-fluoronaphthalen-1-yl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate
SMILESCN(C)C(=S)Oc1ccc2cnsc2c1-c1ccc(F)c2ccccc12
InChIInChI=1S/C20H15FN2OS2/c1-23(2)20(25)24-17-10-7-12-11-22-26-19(12)18(17)15-8-9-16(21)14-6-4-3-5-13(14)15/h3-11H,1-2H3
InChIKeyYSNXULDKKMWVPW-UHFFFAOYSA-N
MW382.49 g/mol
LogP5.48
Rot. Bonds2

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

O-[[7-(4-fluoronaphthalen-1-yl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate (PubChem CID 142739259) has the molecular formula C20H15FN2OS2 and a molecular weight of 382.49 g/mol. Its IUPAC name is O-[[7-(4-fluoronaphthalen-1-yl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameO-[[7-(4-fluoronaphthalen-1-yl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate
PubChem CID142739259
Molecular FormulaC20H15FN2OS2
Molecular Weight382.49 g/mol
Exact Mass382.06
IUPAC NameO-[[7-(4-fluoronaphthalen-1-yl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate
SMILESCN(C)C(=S)Oc1ccc2cnsc2c1-c1ccc(F)c2ccccc12
InChIInChI=1S/C20H15FN2OS2/c1-23(2)20(25)24-17-10-7-12-11-22-26-19(12)18(17)15-8-9-16(21)14-6-4-3-5-13(14)15/h3-11H,1-2H3
InChIKeyYSNXULDKKMWVPW-UHFFFAOYSA-N
XLogP5.48
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.49
LogP ≤ 55.48
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-fluoronaphthalen-1-yl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate?
The IUPAC name of O-[[7-(4-fluoronaphthalen-1-yl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate (CID 142739259) is O-[[7-(4-fluoronaphthalen-1-yl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate.
What is the SMILES notation for O-[[7-(4-fluoronaphthalen-1-yl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate?
The canonical SMILES for O-[[7-(4-fluoronaphthalen-1-yl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate is CN(C)C(=S)Oc1ccc2cnsc2c1-c1ccc(F)c2ccccc12.
What is the InChIKey of O-[[7-(4-fluoronaphthalen-1-yl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate?
The InChIKey is YSNXULDKKMWVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2OS2/c1-23(2)20(25)24-17-10-7-12-11-22-26-19(12)18(17)15-8-9-16(21)14-6-4-3-5-13(14)15/h3-11H,1-2H3.
What are the key properties of O-[[7-(4-fluoronaphthalen-1-yl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate?
O-[[7-(4-fluoronaphthalen-1-yl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate has a molecular weight of 382.49 g/mol, XLogP of 5.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[7-(4-fluoronaphthalen-1-yl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate is sourced from PubChem (CID 142739259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).