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

C8H6F6N4OS — CID 103309924

IUPACN-(4-carbamothioyl-1H-pyrazol-5-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
SMILESNC(=S)c1cn[nH]c1NC(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H6F6N4OS/c9-7(10,11)3(8(12,13)14)6(19)17-5-2(4(15)20)1-16-18-5/h1,3H,(H2,15,20)(H2,16,17,18,19)
InChIKeyFKNNZYDYVNCHHV-UHFFFAOYSA-N
MW320.22 g/mol
LogP1.72
Rot. Bonds3

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

N-(4-carbamothioyl-1H-pyrazol-5-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide (PubChem CID 103309924) has the molecular formula C8H6F6N4OS and a molecular weight of 320.22 g/mol. Its IUPAC name is N-(4-carbamothioyl-1H-pyrazol-5-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide.

Molecular Properties

Compound NameN-(4-carbamothioyl-1H-pyrazol-5-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
PubChem CID103309924
Molecular FormulaC8H6F6N4OS
Molecular Weight320.22 g/mol
Exact Mass320.02
IUPAC NameN-(4-carbamothioyl-1H-pyrazol-5-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
SMILESNC(=S)c1cn[nH]c1NC(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H6F6N4OS/c9-7(10,11)3(8(12,13)14)6(19)17-5-2(4(15)20)1-16-18-5/h1,3H,(H2,15,20)(H2,16,17,18,19)
InChIKeyFKNNZYDYVNCHHV-UHFFFAOYSA-N
XLogP1.72
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-cyano-1H-pyrazol-5-yl)-2-fluorocyclopropane-1-carboxamide
CID 121254681
5-(2,2,2-Trifluoroacetamido)-1H-pyrazole-4-carboxamide
CID 73553302
N-(4-Cyano-1H-pyrazol-5-yl)-2,2,2-trifluoroacetamide
CID 73553304
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3,3,3-trifluoropropanamide
CID 79500044
N-(4-cyano-1H-pyrazol-5-yl)-3,3,3-trifluoropropanamide
CID 79503749
N-(4-carbamothioyl-1H-pyrazol-5-yl)-4,4,4-trifluorobutanamide
CID 79503980
N-(4-cyano-1H-pyrazol-5-yl)-4,4,4-trifluorobutanamide
CID 79504492
N-(4-carbamothioyl-1H-pyrazol-5-yl)-3,3,3-trifluoropropanamide
CID 79504531
N-(4-carbamothioyl-1H-pyrazol-5-yl)-4,4-difluorocyclohexane-1-carboxamide
CID 81931402
N-(4-carbamothioyl-1H-pyrazol-5-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 81931598
N-(4-carbamothioyl-1H-pyrazol-5-yl)-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 81931599
N-(4-carbamothioyl-1H-pyrazol-5-yl)-3-(2,2-difluoroethoxy)propanamide
CID 103208461

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamothioyl-1H-pyrazol-5-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
The IUPAC name of N-(4-carbamothioyl-1H-pyrazol-5-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide (CID 103309924) is N-(4-carbamothioyl-1H-pyrazol-5-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide.
What is the SMILES notation for N-(4-carbamothioyl-1H-pyrazol-5-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
The canonical SMILES for N-(4-carbamothioyl-1H-pyrazol-5-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide is NC(=S)c1cn[nH]c1NC(=O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-(4-carbamothioyl-1H-pyrazol-5-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
The InChIKey is FKNNZYDYVNCHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F6N4OS/c9-7(10,11)3(8(12,13)14)6(19)17-5-2(4(15)20)1-16-18-5/h1,3H,(H2,15,20)(H2,16,17,18,19).
What are the key properties of N-(4-carbamothioyl-1H-pyrazol-5-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
N-(4-carbamothioyl-1H-pyrazol-5-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide has a molecular weight of 320.22 g/mol, XLogP of 1.72, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamothioyl-1H-pyrazol-5-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide is sourced from PubChem (CID 103309924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).