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

C9H12F2N4O2S — CID 103208461

IUPACN-(4-carbamothioyl-1H-pyrazol-5-yl)-3-(2,2-difluoroethoxy)propanamide
SMILESNC(=S)c1cn[nH]c1NC(=O)CCOCC(F)F
InChIInChI=1S/C9H12F2N4O2S/c10-6(11)4-17-2-1-7(16)14-9-5(8(12)18)3-13-15-9/h3,6H,1-2,4H2,(H2,12,18)(H2,13,14,15,16)
InChIKeyYURSPOOFQSCWJX-UHFFFAOYSA-N
MW278.28 g/mol
LogP0.65
Rot. Bonds7

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

N-(4-carbamothioyl-1H-pyrazol-5-yl)-3-(2,2-difluoroethoxy)propanamide (PubChem CID 103208461) has the molecular formula C9H12F2N4O2S and a molecular weight of 278.28 g/mol. Its IUPAC name is N-(4-carbamothioyl-1H-pyrazol-5-yl)-3-(2,2-difluoroethoxy)propanamide.

Molecular Properties

Compound NameN-(4-carbamothioyl-1H-pyrazol-5-yl)-3-(2,2-difluoroethoxy)propanamide
PubChem CID103208461
Molecular FormulaC9H12F2N4O2S
Molecular Weight278.28 g/mol
Exact Mass278.06
IUPAC NameN-(4-carbamothioyl-1H-pyrazol-5-yl)-3-(2,2-difluoroethoxy)propanamide
SMILESNC(=S)c1cn[nH]c1NC(=O)CCOCC(F)F
InChIInChI=1S/C9H12F2N4O2S/c10-6(11)4-17-2-1-7(16)14-9-5(8(12)18)3-13-15-9/h3,6H,1-2,4H2,(H2,12,18)(H2,13,14,15,16)
InChIKeyYURSPOOFQSCWJX-UHFFFAOYSA-N
XLogP0.65
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 61393710
N-(4-carbamothioyl-1H-pyrazol-5-yl)-4,4,4-trifluorobutanamide
CID 79503980
N-(4-carbamothioyl-1H-pyrazol-5-yl)-3,3,3-trifluoropropanamide
CID 79504531
N-(4-amino-1H-pyrazol-5-yl)-3-(2,2-difluoroethoxy)propanamide
CID 103205706
N-(4-carbamothioyl-1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103208462
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3-(2,2-difluoroethoxy)propanamide
CID 103208464
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103208465
3-(2,2-difluoroethoxy)-N-(1H-pyrazol-5-yl)propanamide
CID 103209250
3-(2,2-difluoroethoxy)-N-(4-methyl-1H-pyrazol-5-yl)propanamide
CID 103209305
N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 103209621
N-(4-carbamothioyl-1H-pyrazol-5-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103309924
N-(4-methyl-1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 112691325

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamothioyl-1H-pyrazol-5-yl)-3-(2,2-difluoroethoxy)propanamide?
The IUPAC name of N-(4-carbamothioyl-1H-pyrazol-5-yl)-3-(2,2-difluoroethoxy)propanamide (CID 103208461) is N-(4-carbamothioyl-1H-pyrazol-5-yl)-3-(2,2-difluoroethoxy)propanamide.
What is the SMILES notation for N-(4-carbamothioyl-1H-pyrazol-5-yl)-3-(2,2-difluoroethoxy)propanamide?
The canonical SMILES for N-(4-carbamothioyl-1H-pyrazol-5-yl)-3-(2,2-difluoroethoxy)propanamide is NC(=S)c1cn[nH]c1NC(=O)CCOCC(F)F.
What is the InChIKey of N-(4-carbamothioyl-1H-pyrazol-5-yl)-3-(2,2-difluoroethoxy)propanamide?
The InChIKey is YURSPOOFQSCWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N4O2S/c10-6(11)4-17-2-1-7(16)14-9-5(8(12)18)3-13-15-9/h3,6H,1-2,4H2,(H2,12,18)(H2,13,14,15,16).
What are the key properties of N-(4-carbamothioyl-1H-pyrazol-5-yl)-3-(2,2-difluoroethoxy)propanamide?
N-(4-carbamothioyl-1H-pyrazol-5-yl)-3-(2,2-difluoroethoxy)propanamide has a molecular weight of 278.28 g/mol, XLogP of 0.65, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamothioyl-1H-pyrazol-5-yl)-3-(2,2-difluoroethoxy)propanamide is sourced from PubChem (CID 103208461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).