N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3-(2,2-difluoroethoxy)propanamide

C10H14F2N4O2S — CID 103208464

IUPACN-(4-carbamothioyl-1-methylpyrazol-5-yl)-3-(2,2-difluoroethoxy)propanamide
SMILESCn1ncc(C(N)=S)c1NC(=O)CCOCC(F)F
InChIInChI=1S/C10H14F2N4O2S/c1-16-10(6(4-14-16)9(13)19)15-8(17)2-3-18-5-7(11)12/h4,7H,2-3,5H2,1H3,(H2,13,19)(H,15,17)
InChIKeyGFNVKTBIQVNFAH-UHFFFAOYSA-N
MW292.31 g/mol
LogP0.66
Rot. Bonds7

About N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3-(2,2-difluoroethoxy)propanamide

N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3-(2,2-difluoroethoxy)propanamide (PubChem CID 103208464) has the molecular formula C10H14F2N4O2S and a molecular weight of 292.31 g/mol. Its IUPAC name is N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3-(2,2-difluoroethoxy)propanamide.

Molecular Properties

Compound NameN-(4-carbamothioyl-1-methylpyrazol-5-yl)-3-(2,2-difluoroethoxy)propanamide
PubChem CID103208464
Molecular FormulaC10H14F2N4O2S
Molecular Weight292.31 g/mol
Exact Mass292.08
IUPAC NameN-(4-carbamothioyl-1-methylpyrazol-5-yl)-3-(2,2-difluoroethoxy)propanamide
SMILESCn1ncc(C(N)=S)c1NC(=O)CCOCC(F)F
InChIInChI=1S/C10H14F2N4O2S/c1-16-10(6(4-14-16)9(13)19)15-8(17)2-3-18-5-7(11)12/h4,7H,2-3,5H2,1H3,(H2,13,19)(H,15,17)
InChIKeyGFNVKTBIQVNFAH-UHFFFAOYSA-N
XLogP0.66
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-3-(2,2-difluoroethoxy)propanamide?
The IUPAC name of N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3-(2,2-difluoroethoxy)propanamide (CID 103208464) is N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3-(2,2-difluoroethoxy)propanamide.
What is the SMILES notation for N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3-(2,2-difluoroethoxy)propanamide?
The canonical SMILES for N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3-(2,2-difluoroethoxy)propanamide is Cn1ncc(C(N)=S)c1NC(=O)CCOCC(F)F.
What is the InChIKey of N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3-(2,2-difluoroethoxy)propanamide?
The InChIKey is GFNVKTBIQVNFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2N4O2S/c1-16-10(6(4-14-16)9(13)19)15-8(17)2-3-18-5-7(11)12/h4,7H,2-3,5H2,1H3,(H2,13,19)(H,15,17).
What are the key properties of N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3-(2,2-difluoroethoxy)propanamide?
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3-(2,2-difluoroethoxy)propanamide has a molecular weight of 292.31 g/mol, XLogP of 0.66, 7 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)-3-(2,2-difluoroethoxy)propanamide is sourced from PubChem (CID 103208464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).