N-(2-amino-2-sulfanylideneethyl)-6-fluoro-1-benzothiophene-2-carboxamide

C11H9FN2OS2 — CID 81104448

IUPACN-(2-amino-2-sulfanylideneethyl)-6-fluoro-1-benzothiophene-2-carboxamide
SMILESNC(=S)CNC(=O)c1cc2ccc(F)cc2s1
InChIInChI=1S/C11H9FN2OS2/c12-7-2-1-6-3-9(17-8(6)4-7)11(15)14-5-10(13)16/h1-4H,5H2,(H2,13,16)(H,14,15)
InChIKeyMMQBTOVHLXGHLP-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.06
Rot. Bonds3

About N-(2-amino-2-sulfanylideneethyl)-6-fluoro-1-benzothiophene-2-carboxamide

N-(2-amino-2-sulfanylideneethyl)-6-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 81104448) has the molecular formula C11H9FN2OS2 and a molecular weight of 268.34 g/mol. Its IUPAC name is N-(2-amino-2-sulfanylideneethyl)-6-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-sulfanylideneethyl)-6-fluoro-1-benzothiophene-2-carboxamide
PubChem CID81104448
Molecular FormulaC11H9FN2OS2
Molecular Weight268.34 g/mol
Exact Mass268.01
IUPAC NameN-(2-amino-2-sulfanylideneethyl)-6-fluoro-1-benzothiophene-2-carboxamide
SMILESNC(=S)CNC(=O)c1cc2ccc(F)cc2s1
InChIInChI=1S/C11H9FN2OS2/c12-7-2-1-6-3-9(17-8(6)4-7)11(15)14-5-10(13)16/h1-4H,5H2,(H2,13,16)(H,14,15)
InChIKeyMMQBTOVHLXGHLP-UHFFFAOYSA-N
XLogP2.06
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(5-amino-5-sulfanylidenepentyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 81104862
6-fluoro-N-(2-methylpropyl)-1-benzothiophene-2-carboxamide
CID 29205600
6-fluoro-N-(3-iodopropyl)-1-benzothiophene-2-carboxamide
CID 114503955
6-fluoro-N-[2-(propan-2-ylamino)ethyl]-1-benzothiophene-2-carboxamide
CID 81105182
N-(2,3-dihydroxypropyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 81104594
6-fluoro-N-[(2-hydroxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 115735462
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 81104472
6-fluoro-N-[(2R)-1-hydroxypropan-2-yl]-1-benzothiophene-2-carboxamide
CID 81104873
N-(2-azidoethyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 81104542
6-fluoro-N-[2-(2-hydroxyethoxy)ethyl]-1-benzothiophene-2-carboxamide
CID 78913758
N-(2-amino-5-fluorophenyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 81105328
N-[[1-(chloromethyl)cyclopropyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 115456008

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-sulfanylideneethyl)-6-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-amino-2-sulfanylideneethyl)-6-fluoro-1-benzothiophene-2-carboxamide (CID 81104448) is N-(2-amino-2-sulfanylideneethyl)-6-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-amino-2-sulfanylideneethyl)-6-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-amino-2-sulfanylideneethyl)-6-fluoro-1-benzothiophene-2-carboxamide is NC(=S)CNC(=O)c1cc2ccc(F)cc2s1.
What is the InChIKey of N-(2-amino-2-sulfanylideneethyl)-6-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is MMQBTOVHLXGHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2OS2/c12-7-2-1-6-3-9(17-8(6)4-7)11(15)14-5-10(13)16/h1-4H,5H2,(H2,13,16)(H,14,15).
What are the key properties of N-(2-amino-2-sulfanylideneethyl)-6-fluoro-1-benzothiophene-2-carboxamide?
N-(2-amino-2-sulfanylideneethyl)-6-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 268.34 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-sulfanylideneethyl)-6-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 81104448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).