N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-(2,2,2-trifluoroethoxy)acetamide

C9H11F3N4O2S — CID 103208463

IUPACN-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-(2,2,2-trifluoroethoxy)acetamide
SMILESCn1ncc(C(N)=S)c1NC(=O)COCC(F)(F)F
InChIInChI=1S/C9H11F3N4O2S/c1-16-8(5(2-14-16)7(13)19)15-6(17)3-18-4-9(10,11)12/h2H,3-4H2,1H3,(H2,13,19)(H,15,17)
InChIKeyBSVZRWPZAUQREG-UHFFFAOYSA-N
MW296.27 g/mol
LogP0.57
Rot. Bonds5

About N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-(2,2,2-trifluoroethoxy)acetamide

N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-(2,2,2-trifluoroethoxy)acetamide (PubChem CID 103208463) has the molecular formula C9H11F3N4O2S and a molecular weight of 296.27 g/mol. Its IUPAC name is N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-(2,2,2-trifluoroethoxy)acetamide.

Molecular Properties

Compound NameN-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-(2,2,2-trifluoroethoxy)acetamide
PubChem CID103208463
Molecular FormulaC9H11F3N4O2S
Molecular Weight296.27 g/mol
Exact Mass296.06
IUPAC NameN-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-(2,2,2-trifluoroethoxy)acetamide
SMILESCn1ncc(C(N)=S)c1NC(=O)COCC(F)(F)F
InChIInChI=1S/C9H11F3N4O2S/c1-16-8(5(2-14-16)7(13)19)15-6(17)3-18-4-9(10,11)12/h2H,3-4H2,1H3,(H2,13,19)(H,15,17)
InChIKeyBSVZRWPZAUQREG-UHFFFAOYSA-N
XLogP0.57
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-(2,2,2-trifluoroethoxy)acetamide?
The IUPAC name of N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-(2,2,2-trifluoroethoxy)acetamide (CID 103208463) is N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-(2,2,2-trifluoroethoxy)acetamide.
What is the SMILES notation for N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-(2,2,2-trifluoroethoxy)acetamide?
The canonical SMILES for N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-(2,2,2-trifluoroethoxy)acetamide is Cn1ncc(C(N)=S)c1NC(=O)COCC(F)(F)F.
What is the InChIKey of N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-(2,2,2-trifluoroethoxy)acetamide?
The InChIKey is BSVZRWPZAUQREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O2S/c1-16-8(5(2-14-16)7(13)19)15-6(17)3-18-4-9(10,11)12/h2H,3-4H2,1H3,(H2,13,19)(H,15,17).
What are the key properties of N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-(2,2,2-trifluoroethoxy)acetamide?
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-(2,2,2-trifluoroethoxy)acetamide has a molecular weight of 296.27 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-(2,2,2-trifluoroethoxy)acetamide is sourced from PubChem (CID 103208463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).