1-ethyl-3-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]thiourea

C9H12F3N5OS — CID 4306818

IUPAC1-ethyl-3-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]thiourea
SMILESCCNC(=S)NNC(=O)c1cc(C(F)(F)F)n(C)n1
InChIInChI=1S/C9H12F3N5OS/c1-3-13-8(19)15-14-7(18)5-4-6(9(10,11)12)17(2)16-5/h4H,3H2,1-2H3,(H,14,18)(H2,13,15,19)
InChIKeySIZBWTMHZFYQKP-UHFFFAOYSA-N
MW295.29 g/mol
LogP0.57
Rot. Bonds2

About 1-ethyl-3-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]thiourea

1-ethyl-3-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]thiourea (PubChem CID 4306818) has the molecular formula C9H12F3N5OS and a molecular weight of 295.29 g/mol. Its IUPAC name is 1-ethyl-3-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]thiourea
PubChem CID4306818
Molecular FormulaC9H12F3N5OS
Molecular Weight295.29 g/mol
Exact Mass295.07
IUPAC Name1-ethyl-3-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]thiourea
SMILESCCNC(=S)NNC(=O)c1cc(C(F)(F)F)n(C)n1
InChIInChI=1S/C9H12F3N5OS/c1-3-13-8(19)15-14-7(18)5-4-6(9(10,11)12)17(2)16-5/h4H,3H2,1-2H3,(H,14,18)(H2,13,15,19)
InChIKeySIZBWTMHZFYQKP-UHFFFAOYSA-N
XLogP0.57
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]thiourea?
The IUPAC name of 1-ethyl-3-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]thiourea (CID 4306818) is 1-ethyl-3-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]thiourea.
What is the SMILES notation for 1-ethyl-3-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]thiourea?
The canonical SMILES for 1-ethyl-3-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]thiourea is CCNC(=S)NNC(=O)c1cc(C(F)(F)F)n(C)n1.
What is the InChIKey of 1-ethyl-3-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]thiourea?
The InChIKey is SIZBWTMHZFYQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N5OS/c1-3-13-8(19)15-14-7(18)5-4-6(9(10,11)12)17(2)16-5/h4H,3H2,1-2H3,(H,14,18)(H2,13,15,19).
What are the key properties of 1-ethyl-3-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]thiourea?
1-ethyl-3-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]thiourea has a molecular weight of 295.29 g/mol, XLogP of 0.57, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]thiourea is sourced from PubChem (CID 4306818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).