pentyl N-[[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate

C11H15F3N4O2S — CID 163930291

IUPACpentyl N-[[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate
SMILESCCCCCOC(=O)NC(=S)Nc1[nH]ncc1C(F)(F)F
InChIInChI=1S/C11H15F3N4O2S/c1-2-3-4-5-20-10(19)17-9(21)16-8-7(6-15-18-8)11(12,13)14/h6H,2-5H2,1H3,(H3,15,16,17,18,19,21)
InChIKeyRICIZHKXBBRDPL-UHFFFAOYSA-N
MW324.33 g/mol
LogP3.04
Rot. Bonds5

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

pentyl N-[[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate (PubChem CID 163930291) has the molecular formula C11H15F3N4O2S and a molecular weight of 324.33 g/mol. Its IUPAC name is pentyl N-[[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate.

Molecular Properties

Compound Namepentyl N-[[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate
PubChem CID163930291
Molecular FormulaC11H15F3N4O2S
Molecular Weight324.33 g/mol
Exact Mass324.09
IUPAC Namepentyl N-[[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate
SMILESCCCCCOC(=O)NC(=S)Nc1[nH]ncc1C(F)(F)F
InChIInChI=1S/C11H15F3N4O2S/c1-2-3-4-5-20-10(19)17-9(21)16-8-7(6-15-18-8)11(12,13)14/h6H,2-5H2,1H3,(H3,15,16,17,18,19,21)
InChIKeyRICIZHKXBBRDPL-UHFFFAOYSA-N
XLogP3.04
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentyl N-[[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate?
The IUPAC name of pentyl N-[[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate (CID 163930291) is pentyl N-[[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate.
What is the SMILES notation for pentyl N-[[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate?
The canonical SMILES for pentyl N-[[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate is CCCCCOC(=O)NC(=S)Nc1[nH]ncc1C(F)(F)F.
What is the InChIKey of pentyl N-[[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate?
The InChIKey is RICIZHKXBBRDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O2S/c1-2-3-4-5-20-10(19)17-9(21)16-8-7(6-15-18-8)11(12,13)14/h6H,2-5H2,1H3,(H3,15,16,17,18,19,21).
What are the key properties of pentyl N-[[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate?
pentyl N-[[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate has a molecular weight of 324.33 g/mol, XLogP of 3.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl N-[[4-(trifluoromethyl)-1H-pyrazol-5-yl]carbamothioyl]carbamate is sourced from PubChem (CID 163930291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).