N-[amino-[1-(difluoromethyl)-4-fluoropyrazol-3-yl]-oxo-λ6-sulfanylidene]acetamide

C6H7F3N4O2S — CID 146618305

IUPACN-[amino-[1-(difluoromethyl)-4-fluoropyrazol-3-yl]-oxo-λ6-sulfanylidene]acetamide
SMILESCC(=O)N=S(N)(=O)c1nn(C(F)F)cc1F
InChIInChI=1S/C6H7F3N4O2S/c1-3(14)12-16(10,15)5-4(7)2-13(11-5)6(8)9/h2,6H,1H3,(H2,10,12,14,15)
InChIKeyIBYRGGRHFASYIU-UHFFFAOYSA-N
MW256.21 g/mol
LogP0.66
Rot. Bonds2

About N-[amino-[1-(difluoromethyl)-4-fluoropyrazol-3-yl]-oxo-λ6-sulfanylidene]acetamide

N-[amino-[1-(difluoromethyl)-4-fluoropyrazol-3-yl]-oxo-λ6-sulfanylidene]acetamide (PubChem CID 146618305) has the molecular formula C6H7F3N4O2S and a molecular weight of 256.21 g/mol. Its IUPAC name is N-[amino-[1-(difluoromethyl)-4-fluoropyrazol-3-yl]-oxo-λ6-sulfanylidene]acetamide.

Molecular Properties

Compound NameN-[amino-[1-(difluoromethyl)-4-fluoropyrazol-3-yl]-oxo-λ6-sulfanylidene]acetamide
PubChem CID146618305
Molecular FormulaC6H7F3N4O2S
Molecular Weight256.21 g/mol
Exact Mass256.02
IUPAC NameN-[amino-[1-(difluoromethyl)-4-fluoropyrazol-3-yl]-oxo-λ6-sulfanylidene]acetamide
SMILESCC(=O)N=S(N)(=O)c1nn(C(F)F)cc1F
InChIInChI=1S/C6H7F3N4O2S/c1-3(14)12-16(10,15)5-4(7)2-13(11-5)6(8)9/h2,6H,1H3,(H2,10,12,14,15)
InChIKeyIBYRGGRHFASYIU-UHFFFAOYSA-N
XLogP0.66
TPSA90.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.21
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[amino-[1-(difluoromethyl)-4-fluoropyrazol-3-yl]-oxo-λ6-sulfanylidene]acetamide?
The IUPAC name of N-[amino-[1-(difluoromethyl)-4-fluoropyrazol-3-yl]-oxo-λ6-sulfanylidene]acetamide (CID 146618305) is N-[amino-[1-(difluoromethyl)-4-fluoropyrazol-3-yl]-oxo-λ6-sulfanylidene]acetamide.
What is the SMILES notation for N-[amino-[1-(difluoromethyl)-4-fluoropyrazol-3-yl]-oxo-λ6-sulfanylidene]acetamide?
The canonical SMILES for N-[amino-[1-(difluoromethyl)-4-fluoropyrazol-3-yl]-oxo-λ6-sulfanylidene]acetamide is CC(=O)N=S(N)(=O)c1nn(C(F)F)cc1F.
What is the InChIKey of N-[amino-[1-(difluoromethyl)-4-fluoropyrazol-3-yl]-oxo-λ6-sulfanylidene]acetamide?
The InChIKey is IBYRGGRHFASYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N4O2S/c1-3(14)12-16(10,15)5-4(7)2-13(11-5)6(8)9/h2,6H,1H3,(H2,10,12,14,15).
What are the key properties of N-[amino-[1-(difluoromethyl)-4-fluoropyrazol-3-yl]-oxo-λ6-sulfanylidene]acetamide?
N-[amino-[1-(difluoromethyl)-4-fluoropyrazol-3-yl]-oxo-λ6-sulfanylidene]acetamide has a molecular weight of 256.21 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[1-(difluoromethyl)-4-fluoropyrazol-3-yl]-oxo-λ6-sulfanylidene]acetamide is sourced from PubChem (CID 146618305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).