1-methyl-5-(2,2,2-trifluoroethylsulfamoylamino)pyrazole-4-carbothioamide

C7H10F3N5O2S2 — CID 114808481

IUPAC1-methyl-5-(2,2,2-trifluoroethylsulfamoylamino)pyrazole-4-carbothioamide
SMILESCn1ncc(C(N)=S)c1NS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C7H10F3N5O2S2/c1-15-6(4(2-12-15)5(11)18)14-19(16,17)13-3-7(8,9)10/h2,13-14H,3H2,1H3,(H2,11,18)
InChIKeyPTISRIGVGPQVAV-UHFFFAOYSA-N
MW317.32 g/mol
LogP-0.14
Rot. Bonds5

About 1-methyl-5-(2,2,2-trifluoroethylsulfamoylamino)pyrazole-4-carbothioamide

1-methyl-5-(2,2,2-trifluoroethylsulfamoylamino)pyrazole-4-carbothioamide (PubChem CID 114808481) has the molecular formula C7H10F3N5O2S2 and a molecular weight of 317.32 g/mol. Its IUPAC name is 1-methyl-5-(2,2,2-trifluoroethylsulfamoylamino)pyrazole-4-carbothioamide.

Molecular Properties

Compound Name1-methyl-5-(2,2,2-trifluoroethylsulfamoylamino)pyrazole-4-carbothioamide
PubChem CID114808481
Molecular FormulaC7H10F3N5O2S2
Molecular Weight317.32 g/mol
Exact Mass317.02
IUPAC Name1-methyl-5-(2,2,2-trifluoroethylsulfamoylamino)pyrazole-4-carbothioamide
SMILESCn1ncc(C(N)=S)c1NS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C7H10F3N5O2S2/c1-15-6(4(2-12-15)5(11)18)14-19(16,17)13-3-7(8,9)10/h2,13-14H,3H2,1H3,(H2,11,18)
InChIKeyPTISRIGVGPQVAV-UHFFFAOYSA-N
XLogP-0.14
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-methyl-5-(2,2,2-trifluoroethylsulfamoylamino)pyrazole-4-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-[(4-carbamothioyl-1-methylpyrazol-5-yl)sulfamoyl]carbamate
CID 114463679
1-methyl-5-(methylsulfonylmethylsulfonylamino)pyrazole-4-carbothioamide
CID 82843239
5-(butylsulfonylamino)-1-methylpyrazole-4-carbothioamide
CID 79499880
5-(ethylsulfamoylamino)-1-methylpyrazole-4-carboxylic acid
CID 114805356
1-methyl-5-(2-methylpropylsulfamoylamino)pyrazole-4-carboximidamide
CID 136994567
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylpropanamide
CID 79500593
5-(tert-butylsulfamoylamino)-1-methylpyrazole-4-carboxylic acid
CID 114805357
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylpentanamide
CID 79500048
2-[4-(2,2,2-trifluoroethylsulfamoylamino)phenyl]ethanethioamide
CID 114808277
3-(2,2,2-trifluoroethylsulfamoylamino)propanethioamide
CID 114808305
ethyl N-[[4-(N'-hydroxycarbamimidoyl)-1-methylpyrazol-5-yl]sulfamoyl]carbamate
CID 136827551
2-phenyl-2-(2,2,2-trifluoroethylsulfamoylamino)ethanethioamide
CID 114808176

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(2,2,2-trifluoroethylsulfamoylamino)pyrazole-4-carbothioamide?
The IUPAC name of 1-methyl-5-(2,2,2-trifluoroethylsulfamoylamino)pyrazole-4-carbothioamide (CID 114808481) is 1-methyl-5-(2,2,2-trifluoroethylsulfamoylamino)pyrazole-4-carbothioamide.
What is the SMILES notation for 1-methyl-5-(2,2,2-trifluoroethylsulfamoylamino)pyrazole-4-carbothioamide?
The canonical SMILES for 1-methyl-5-(2,2,2-trifluoroethylsulfamoylamino)pyrazole-4-carbothioamide is Cn1ncc(C(N)=S)c1NS(=O)(=O)NCC(F)(F)F.
What is the InChIKey of 1-methyl-5-(2,2,2-trifluoroethylsulfamoylamino)pyrazole-4-carbothioamide?
The InChIKey is PTISRIGVGPQVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N5O2S2/c1-15-6(4(2-12-15)5(11)18)14-19(16,17)13-3-7(8,9)10/h2,13-14H,3H2,1H3,(H2,11,18).
What are the key properties of 1-methyl-5-(2,2,2-trifluoroethylsulfamoylamino)pyrazole-4-carbothioamide?
1-methyl-5-(2,2,2-trifluoroethylsulfamoylamino)pyrazole-4-carbothioamide has a molecular weight of 317.32 g/mol, XLogP of -0.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(2,2,2-trifluoroethylsulfamoylamino)pyrazole-4-carbothioamide is sourced from PubChem (CID 114808481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).