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

C9H12F3N5OS — CID 4085151

IUPAC1-ethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiourea
SMILESCCNC(=S)NNC(=O)c1cc(C(F)(F)F)nn1C
InChIInChI=1S/C9H12F3N5OS/c1-3-13-8(19)15-14-7(18)5-4-6(9(10,11)12)16-17(5)2/h4H,3H2,1-2H3,(H,14,18)(H2,13,15,19)
InChIKeyIITZRNDGOZARDL-UHFFFAOYSA-N
MW295.29 g/mol
LogP0.57
Rot. Bonds2

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

1-ethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiourea (PubChem CID 4085151) has the molecular formula C9H12F3N5OS and a molecular weight of 295.29 g/mol. Its IUPAC name is 1-ethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiourea
PubChem CID4085151
Molecular FormulaC9H12F3N5OS
Molecular Weight295.29 g/mol
Exact Mass295.07
IUPAC Name1-ethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiourea
SMILESCCNC(=S)NNC(=O)c1cc(C(F)(F)F)nn1C
InChIInChI=1S/C9H12F3N5OS/c1-3-13-8(19)15-14-7(18)5-4-6(9(10,11)12)16-17(5)2/h4H,3H2,1-2H3,(H,14,18)(H2,13,15,19)
InChIKeyIITZRNDGOZARDL-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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Related Compounds

2-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-N-ethylhydrazinecarbothioamide
CID 1767168
2-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-N-ethylhydrazinecarbothioamide
CID 1766536
N-butyl-2-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]hydrazinecarbothioamide
CID 4230051
2-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-N-ethylhydrazinecarbothioamide
CID 4290547
1-(2-Methylpropyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea
CID 4765761
1-Ethyl-3-methyl-1h-pyrazole-5-carbohydrazide
CID 2744172
1-[(2-Ethyl-5-methylpyrazole-3-carbonyl)amino]-3-methylthiourea
CID 2744198
1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbohydrazide
CID 7018466
N,2-dimethyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19480288
1-Propyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 173128039
1-Butyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 174556969
1-Ethyl-3-(trifluoromethyl)pyrazole-5-carbonyl isothiocyanate
CID 176267081

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiourea?
The IUPAC name of 1-ethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiourea (CID 4085151) is 1-ethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiourea.
What is the SMILES notation for 1-ethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiourea?
The canonical SMILES for 1-ethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiourea is CCNC(=S)NNC(=O)c1cc(C(F)(F)F)nn1C.
What is the InChIKey of 1-ethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiourea?
The InChIKey is IITZRNDGOZARDL-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)16-17(5)2/h4H,3H2,1-2H3,(H,14,18)(H2,13,15,19).
What are the key properties of 1-ethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiourea?
1-ethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-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-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiourea is sourced from PubChem (CID 4085151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).