1,3-dimethyl-5-(2,2,2-trifluoroethylamino)pyrazole-4-carbothioamide

C8H11F3N4S — CID 63758587

IUPAC1,3-dimethyl-5-(2,2,2-trifluoroethylamino)pyrazole-4-carbothioamide
SMILESCc1nn(C)c(NCC(F)(F)F)c1C(N)=S
InChIInChI=1S/C8H11F3N4S/c1-4-5(6(12)16)7(15(2)14-4)13-3-8(9,10)11/h13H,3H2,1-2H3,(H2,12,16)
InChIKeyWSQBKCZTYPBXCU-UHFFFAOYSA-N
MW252.26 g/mol
LogP1.34
Rot. Bonds3

About 1,3-dimethyl-5-(2,2,2-trifluoroethylamino)pyrazole-4-carbothioamide

1,3-dimethyl-5-(2,2,2-trifluoroethylamino)pyrazole-4-carbothioamide (PubChem CID 63758587) has the molecular formula C8H11F3N4S and a molecular weight of 252.26 g/mol. Its IUPAC name is 1,3-dimethyl-5-(2,2,2-trifluoroethylamino)pyrazole-4-carbothioamide.

Molecular Properties

Compound Name1,3-dimethyl-5-(2,2,2-trifluoroethylamino)pyrazole-4-carbothioamide
PubChem CID63758587
Molecular FormulaC8H11F3N4S
Molecular Weight252.26 g/mol
Exact Mass252.07
IUPAC Name1,3-dimethyl-5-(2,2,2-trifluoroethylamino)pyrazole-4-carbothioamide
SMILESCc1nn(C)c(NCC(F)(F)F)c1C(N)=S
InChIInChI=1S/C8H11F3N4S/c1-4-5(6(12)16)7(15(2)14-4)13-3-8(9,10)11/h13H,3H2,1-2H3,(H2,12,16)
InChIKeyWSQBKCZTYPBXCU-UHFFFAOYSA-N
XLogP1.34
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-3-methyl-6-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4-thione
CID 136264372
N,N-diethyl-1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-methyl-3-(trifluoromethyl)pyrazol-5-amine
CID 12479247
2-Ethyl-4-methyl-5-(trifluoromethyl)pyrazol-3-amine
CID 118153032
2-cyclopentyl-N,4-dimethyl-5-(trifluoromethyl)pyrazol-3-amine
CID 139354629
1-Tert-butyl-5-(methylamino)-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 139697474
1,3-dimethyl-N-(methyldiazenyl)-4-(trifluoromethyl)pyrazol-5-amine
CID 163864599
5-Amino-1-tert-butyl-3-methylpyrazole-4-carbothioamide
CID 13496611
5-Amino-1-ethyl-3-methylpyrazole-4-carbothioamide
CID 13496612
5-Amino-1,3-dimethylpyrazole-4-carbothioamide
CID 13496613
1,3-dimethyl-5-N-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine
CID 43554056
1,3-dimethyl-4-(methylaminomethyl)-N-propyl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine
CID 55008674
1,3-dimethyl-4-(methylaminomethyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine
CID 55008876

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(2,2,2-trifluoroethylamino)pyrazole-4-carbothioamide?
The IUPAC name of 1,3-dimethyl-5-(2,2,2-trifluoroethylamino)pyrazole-4-carbothioamide (CID 63758587) is 1,3-dimethyl-5-(2,2,2-trifluoroethylamino)pyrazole-4-carbothioamide.
What is the SMILES notation for 1,3-dimethyl-5-(2,2,2-trifluoroethylamino)pyrazole-4-carbothioamide?
The canonical SMILES for 1,3-dimethyl-5-(2,2,2-trifluoroethylamino)pyrazole-4-carbothioamide is Cc1nn(C)c(NCC(F)(F)F)c1C(N)=S.
What is the InChIKey of 1,3-dimethyl-5-(2,2,2-trifluoroethylamino)pyrazole-4-carbothioamide?
The InChIKey is WSQBKCZTYPBXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4S/c1-4-5(6(12)16)7(15(2)14-4)13-3-8(9,10)11/h13H,3H2,1-2H3,(H2,12,16).
What are the key properties of 1,3-dimethyl-5-(2,2,2-trifluoroethylamino)pyrazole-4-carbothioamide?
1,3-dimethyl-5-(2,2,2-trifluoroethylamino)pyrazole-4-carbothioamide has a molecular weight of 252.26 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(2,2,2-trifluoroethylamino)pyrazole-4-carbothioamide is sourced from PubChem (CID 63758587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).