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

C9H12F3N5OS — CID 22306011

IUPAC1-ethyl-1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiourea
SMILESCCN(NC(=O)c1cc(C(F)(F)F)nn1C)C(N)=S
InChIInChI=1S/C9H12F3N5OS/c1-3-17(8(13)19)15-7(18)5-4-6(9(10,11)12)14-16(5)2/h4H,3H2,1-2H3,(H2,13,19)(H,15,18)
InChIKeyKUMXZINDQMGOGB-UHFFFAOYSA-N
MW295.29 g/mol
LogP0.65
Rot. Bonds2

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

1-ethyl-1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiourea (PubChem CID 22306011) has the molecular formula C9H12F3N5OS and a molecular weight of 295.29 g/mol. Its IUPAC name is 1-ethyl-1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-ethyl-1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiourea
PubChem CID22306011
Molecular FormulaC9H12F3N5OS
Molecular Weight295.29 g/mol
Exact Mass295.07
IUPAC Name1-ethyl-1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiourea
SMILESCCN(NC(=O)c1cc(C(F)(F)F)nn1C)C(N)=S
InChIInChI=1S/C9H12F3N5OS/c1-3-17(8(13)19)15-7(18)5-4-6(9(10,11)12)14-16(5)2/h4H,3H2,1-2H3,(H2,13,19)(H,15,18)
InChIKeyKUMXZINDQMGOGB-UHFFFAOYSA-N
XLogP0.65
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 50.65
H-Bond Donors ≤ 52
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-1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiourea?
The IUPAC name of 1-ethyl-1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiourea (CID 22306011) is 1-ethyl-1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiourea.
What is the SMILES notation for 1-ethyl-1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiourea?
The canonical SMILES for 1-ethyl-1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiourea is CCN(NC(=O)c1cc(C(F)(F)F)nn1C)C(N)=S.
What is the InChIKey of 1-ethyl-1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiourea?
The InChIKey is KUMXZINDQMGOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N5OS/c1-3-17(8(13)19)15-7(18)5-4-6(9(10,11)12)14-16(5)2/h4H,3H2,1-2H3,(H2,13,19)(H,15,18).
What are the key properties of 1-ethyl-1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiourea?
1-ethyl-1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiourea has a molecular weight of 295.29 g/mol, XLogP of 0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiourea is sourced from PubChem (CID 22306011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).