O-[[7-(4-cyano-3-fluorophenyl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate

C17H12FN3OS2 — CID 142739260

IUPACO-[[7-(4-cyano-3-fluorophenyl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate
SMILESCN(C)C(=S)Oc1ccc2cnsc2c1-c1ccc(C#N)c(F)c1
InChIInChI=1S/C17H12FN3OS2/c1-21(2)17(23)22-14-6-5-12-9-20-24-16(12)15(14)10-3-4-11(8-19)13(18)7-10/h3-7,9H,1-2H3
InChIKeyFUEYMOPCJBVANF-UHFFFAOYSA-N
MW357.44 g/mol
LogP4.20
Rot. Bonds2

About O-[[7-(4-cyano-3-fluorophenyl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate

O-[[7-(4-cyano-3-fluorophenyl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate (PubChem CID 142739260) has the molecular formula C17H12FN3OS2 and a molecular weight of 357.44 g/mol. Its IUPAC name is O-[[7-(4-cyano-3-fluorophenyl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameO-[[7-(4-cyano-3-fluorophenyl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate
PubChem CID142739260
Molecular FormulaC17H12FN3OS2
Molecular Weight357.44 g/mol
Exact Mass357.04
IUPAC NameO-[[7-(4-cyano-3-fluorophenyl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate
SMILESCN(C)C(=S)Oc1ccc2cnsc2c1-c1ccc(C#N)c(F)c1
InChIInChI=1S/C17H12FN3OS2/c1-21(2)17(23)22-14-6-5-12-9-20-24-16(12)15(14)10-3-4-11(8-19)13(18)7-10/h3-7,9H,1-2H3
InChIKeyFUEYMOPCJBVANF-UHFFFAOYSA-N
XLogP4.20
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

O-[[7-(4-cyano-2-methylphenyl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate
CID 142739242
7-methyl-1,2-benzothiazole-6-carbonitrile
CID 130064190
4-(6-methoxy-1,2-benzothiazol-7-yl)naphthalene-1-carbonitrile
CID 131985771
4-(3,4-dimethoxyphenyl)-2-fluorobenzonitrile
CID 59689087
4-[6-(dimethylamino)pyrazin-2-yl]-2-fluorobenzonitrile
CID 135293574
3-(6-sulfanyl-1,2-benzothiazol-7-yl)benzonitrile
CID 175011719
2-fluoro-4-[1-methyl-5-(1-methylindazol-6-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 170387902
2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-6-methylpyridine-3-carbonitrile
CID 171743976
methyl 2-amino-3-[4-(4-cyano-3-fluorophenyl)phenyl]propanoate;hydrochloride
CID 66718448
6-(4-aminopiperidin-1-yl)-2-(4-cyano-3-fluorophenyl)-3-(3-fluoro-4-methoxyphenyl)pyridine-4-carbonitrile
CID 169103076
2-(4-aminopiperidin-1-yl)-5-(4-cyano-3-fluorophenyl)-6-(3-hydroxy-4-methoxyphenyl)pyridine-3-carbonitrile;hydrochloride
CID 165141523
6-(4-aminopiperidin-1-yl)-2-(4-cyano-3-fluorophenyl)-3-(3-hydroxy-4-methoxyphenyl)pyridine-4-carbonitrile
CID 171744070

Frequently Asked Questions

What is the IUPAC name of O-[[7-(4-cyano-3-fluorophenyl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate?
The IUPAC name of O-[[7-(4-cyano-3-fluorophenyl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate (CID 142739260) is O-[[7-(4-cyano-3-fluorophenyl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate.
What is the SMILES notation for O-[[7-(4-cyano-3-fluorophenyl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate?
The canonical SMILES for O-[[7-(4-cyano-3-fluorophenyl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate is CN(C)C(=S)Oc1ccc2cnsc2c1-c1ccc(C#N)c(F)c1.
What is the InChIKey of O-[[7-(4-cyano-3-fluorophenyl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate?
The InChIKey is FUEYMOPCJBVANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3OS2/c1-21(2)17(23)22-14-6-5-12-9-20-24-16(12)15(14)10-3-4-11(8-19)13(18)7-10/h3-7,9H,1-2H3.
What are the key properties of O-[[7-(4-cyano-3-fluorophenyl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate?
O-[[7-(4-cyano-3-fluorophenyl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate has a molecular weight of 357.44 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[7-(4-cyano-3-fluorophenyl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate is sourced from PubChem (CID 142739260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).