N-[amino-[1-(1-fluoroethyl)-4-methylpyrazol-3-yl]-oxo-λ6-sulfanylidene]acetamide

C8H13FN4O2S — CID 146617660

IUPACN-[amino-[1-(1-fluoroethyl)-4-methylpyrazol-3-yl]-oxo-λ6-sulfanylidene]acetamide
SMILESCC(=O)N=S(N)(=O)c1nn(C(C)F)cc1C
InChIInChI=1S/C8H13FN4O2S/c1-5-4-13(6(2)9)11-8(5)16(10,15)12-7(3)14/h4,6H,1-3H3,(H2,10,12,14,15)
InChIKeyKYJDDKGDXJULHF-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.93
Rot. Bonds2

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

N-[amino-[1-(1-fluoroethyl)-4-methylpyrazol-3-yl]-oxo-λ6-sulfanylidene]acetamide (PubChem CID 146617660) has the molecular formula C8H13FN4O2S and a molecular weight of 248.28 g/mol. Its IUPAC name is N-[amino-[1-(1-fluoroethyl)-4-methylpyrazol-3-yl]-oxo-λ6-sulfanylidene]acetamide.

Molecular Properties

Compound NameN-[amino-[1-(1-fluoroethyl)-4-methylpyrazol-3-yl]-oxo-λ6-sulfanylidene]acetamide
PubChem CID146617660
Molecular FormulaC8H13FN4O2S
Molecular Weight248.28 g/mol
Exact Mass248.07
IUPAC NameN-[amino-[1-(1-fluoroethyl)-4-methylpyrazol-3-yl]-oxo-λ6-sulfanylidene]acetamide
SMILESCC(=O)N=S(N)(=O)c1nn(C(C)F)cc1C
InChIInChI=1S/C8H13FN4O2S/c1-5-4-13(6(2)9)11-8(5)16(10,15)12-7(3)14/h4,6H,1-3H3,(H2,10,12,14,15)
InChIKeyKYJDDKGDXJULHF-UHFFFAOYSA-N
XLogP0.93
TPSA90.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[amino-[1-(1-fluoroethyl)-4-methylpyrazol-3-yl]-oxo-λ6-sulfanylidene]acetamide?
The IUPAC name of N-[amino-[1-(1-fluoroethyl)-4-methylpyrazol-3-yl]-oxo-λ6-sulfanylidene]acetamide (CID 146617660) is N-[amino-[1-(1-fluoroethyl)-4-methylpyrazol-3-yl]-oxo-λ6-sulfanylidene]acetamide.
What is the SMILES notation for N-[amino-[1-(1-fluoroethyl)-4-methylpyrazol-3-yl]-oxo-λ6-sulfanylidene]acetamide?
The canonical SMILES for N-[amino-[1-(1-fluoroethyl)-4-methylpyrazol-3-yl]-oxo-λ6-sulfanylidene]acetamide is CC(=O)N=S(N)(=O)c1nn(C(C)F)cc1C.
What is the InChIKey of N-[amino-[1-(1-fluoroethyl)-4-methylpyrazol-3-yl]-oxo-λ6-sulfanylidene]acetamide?
The InChIKey is KYJDDKGDXJULHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FN4O2S/c1-5-4-13(6(2)9)11-8(5)16(10,15)12-7(3)14/h4,6H,1-3H3,(H2,10,12,14,15).
What are the key properties of N-[amino-[1-(1-fluoroethyl)-4-methylpyrazol-3-yl]-oxo-λ6-sulfanylidene]acetamide?
N-[amino-[1-(1-fluoroethyl)-4-methylpyrazol-3-yl]-oxo-λ6-sulfanylidene]acetamide has a molecular weight of 248.28 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[1-(1-fluoroethyl)-4-methylpyrazol-3-yl]-oxo-λ6-sulfanylidene]acetamide is sourced from PubChem (CID 146617660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).