ethyl N-[[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate;methane

C9H13F3N4O2S — CID 142460300

IUPACethyl N-[[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate;methane
SMILESC.CCOC(=O)NC(=S)Nc1[nH]ncc1C(F)(F)F
InChIInChI=1S/C8H9F3N4O2S.CH4/c1-2-17-7(16)14-6(18)13-5-4(3-12-15-5)8(9,10)11;/h3H,2H2,1H3,(H3,12,13,14,15,16,18);1H4
InChIKeySTNMQIGICLURJM-UHFFFAOYSA-N
MW298.29 g/mol
LogP2.51
Rot. Bonds2

About ethyl N-[[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate;methane

ethyl N-[[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate;methane (PubChem CID 142460300) has the molecular formula C9H13F3N4O2S and a molecular weight of 298.29 g/mol. Its IUPAC name is ethyl N-[[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate;methane.

Molecular Properties

Compound Nameethyl N-[[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate;methane
PubChem CID142460300
Molecular FormulaC9H13F3N4O2S
Molecular Weight298.29 g/mol
Exact Mass298.07
IUPAC Nameethyl N-[[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate;methane
SMILESC.CCOC(=O)NC(=S)Nc1[nH]ncc1C(F)(F)F
InChIInChI=1S/C8H9F3N4O2S.CH4/c1-2-17-7(16)14-6(18)13-5-4(3-12-15-5)8(9,10)11;/h3H,2H2,1H3,(H3,12,13,14,15,16,18);1H4
InChIKeySTNMQIGICLURJM-UHFFFAOYSA-N
XLogP2.51
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate
CID 135363351
pentyl N-[[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate
CID 163930291
ethyl N-[(4-fluoro-1H-pyrazol-5-yl)carbamothioyl]carbamate
CID 176916976
2,2,2-trifluoroethyl N-(4-methyl-1H-pyrazol-5-yl)carbamate
CID 104621854
2,2,2-trifluoroethyl N-(4-ethyl-1H-pyrazol-5-yl)carbamate
CID 104621860
1-(4-carbamothioyl-1H-pyrazol-5-yl)-3-(2,2,2-trifluoroethyl)urea
CID 116013034
(4-Trifluoromethyl-2H-pyrazol-3-yl)-carbamic acid tert-butyl ester
CID 146026751
ethyl N-[(4-cyano-1H-pyrazol-5-yl)carbamothioyl]carbamate
CID 14515782
ethyl 1H-pyrazol-5-ylcarbamothioylcarbamate
CID 21828293
ethyl N-[(4-ethyl-1H-pyrazol-5-yl)carbamothioyl]carbamate
CID 23569334
Ethyl aminon-(4-isopropyl-1H-pyrazol-5-yl)methanethiocarbamate
CID 118424256
ethyl N-(1H-pyrazol-5-ylcarbamothioyl)carbamate;methane
CID 142460421

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate;methane?
The IUPAC name of ethyl N-[[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate;methane (CID 142460300) is ethyl N-[[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate;methane.
What is the SMILES notation for ethyl N-[[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate;methane?
The canonical SMILES for ethyl N-[[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate;methane is C.CCOC(=O)NC(=S)Nc1[nH]ncc1C(F)(F)F.
What is the InChIKey of ethyl N-[[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate;methane?
The InChIKey is STNMQIGICLURJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4O2S.CH4/c1-2-17-7(16)14-6(18)13-5-4(3-12-15-5)8(9,10)11;/h3H,2H2,1H3,(H3,12,13,14,15,16,18);1H4.
What are the key properties of ethyl N-[[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate;methane?
ethyl N-[[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate;methane has a molecular weight of 298.29 g/mol, XLogP of 2.51, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate;methane is sourced from PubChem (CID 142460300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).