tert-butyl N-(5-fluoro-6-thiocyanato-1,3-benzothiazol-2-yl)carbamate

C13H12FN3O2S2 — CID 86667225

IUPACtert-butyl N-(5-fluoro-6-thiocyanato-1,3-benzothiazol-2-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1nc2cc(F)c(SC#N)cc2s1
InChIInChI=1S/C13H12FN3O2S2/c1-13(2,3)19-12(18)17-11-16-8-4-7(14)9(20-6-15)5-10(8)21-11/h4-5H,1-3H3,(H,16,17,18)
InChIKeyQOXGBNGHWPUSPA-UHFFFAOYSA-N
MW325.39 g/mol
LogP4.36
Rot. Bonds2

About tert-butyl N-(5-fluoro-6-thiocyanato-1,3-benzothiazol-2-yl)carbamate

tert-butyl N-(5-fluoro-6-thiocyanato-1,3-benzothiazol-2-yl)carbamate (PubChem CID 86667225) has the molecular formula C13H12FN3O2S2 and a molecular weight of 325.39 g/mol. Its IUPAC name is tert-butyl N-(5-fluoro-6-thiocyanato-1,3-benzothiazol-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-fluoro-6-thiocyanato-1,3-benzothiazol-2-yl)carbamate
PubChem CID86667225
Molecular FormulaC13H12FN3O2S2
Molecular Weight325.39 g/mol
Exact Mass325.04
IUPAC Nametert-butyl N-(5-fluoro-6-thiocyanato-1,3-benzothiazol-2-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1nc2cc(F)c(SC#N)cc2s1
InChIInChI=1S/C13H12FN3O2S2/c1-13(2,3)19-12(18)17-11-16-8-4-7(14)9(20-6-15)5-10(8)21-11/h4-5H,1-3H3,(H,16,17,18)
InChIKeyQOXGBNGHWPUSPA-UHFFFAOYSA-N
XLogP4.36
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(5-cyano-1,3-benzothiazol-2-yl)carbamate
CID 137332820
[2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-5-fluoro-1,3-benzothiazol-6-yl] thiocyanate
CID 88539505
2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-6-carboxylic acid
CID 2756763
tert-butyl N-[6-(methylaminomethyl)-1,3-benzothiazol-2-yl]carbamate
CID 59588275
tert-butyl N-[6-[(2-fluoro-4-pyridinyl)amino]-1,3-benzothiazol-2-yl]carbamate
CID 168973661
2-amino-N-(5,6-difluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide;hydrochloride
CID 119308986
tert-butyl N-(4-bromo-5,7-difluoro-1,3-benzothiazol-2-yl)carbamate
CID 172868672
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-[1,3]thiazolo[4,5-c]pyridine-6-carboxylate
CID 170948135
tert-butyl N-(5-fluoro-4-methyl-1,3-thiazol-2-yl)carbamate
CID 45117835
tert-butyl N-[5-[2-(difluoromethyl)-5-fluorophenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate
CID 168854115
2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylic acid
CID 89063864
N-[2-(2,2-dimethylpropanoylamino)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-2,2-dimethylpropanamide
CID 51370683

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-fluoro-6-thiocyanato-1,3-benzothiazol-2-yl)carbamate?
The IUPAC name of tert-butyl N-(5-fluoro-6-thiocyanato-1,3-benzothiazol-2-yl)carbamate (CID 86667225) is tert-butyl N-(5-fluoro-6-thiocyanato-1,3-benzothiazol-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(5-fluoro-6-thiocyanato-1,3-benzothiazol-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(5-fluoro-6-thiocyanato-1,3-benzothiazol-2-yl)carbamate is CC(C)(C)OC(=O)Nc1nc2cc(F)c(SC#N)cc2s1.
What is the InChIKey of tert-butyl N-(5-fluoro-6-thiocyanato-1,3-benzothiazol-2-yl)carbamate?
The InChIKey is QOXGBNGHWPUSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2S2/c1-13(2,3)19-12(18)17-11-16-8-4-7(14)9(20-6-15)5-10(8)21-11/h4-5H,1-3H3,(H,16,17,18).
What are the key properties of tert-butyl N-(5-fluoro-6-thiocyanato-1,3-benzothiazol-2-yl)carbamate?
tert-butyl N-(5-fluoro-6-thiocyanato-1,3-benzothiazol-2-yl)carbamate has a molecular weight of 325.39 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-fluoro-6-thiocyanato-1,3-benzothiazol-2-yl)carbamate is sourced from PubChem (CID 86667225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).