2-carbamothioyl-2-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentanamide

C13H23F3N2O2S — CID 63828492

IUPAC2-carbamothioyl-2-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentanamide
SMILESCCCC(CCC)(C(=O)NCCOCC(F)(F)F)C(N)=S
InChIInChI=1S/C13H23F3N2O2S/c1-3-5-12(6-4-2,10(17)21)11(19)18-7-8-20-9-13(14,15)16/h3-9H2,1-2H3,(H2,17,21)(H,18,19)
InChIKeyPINROJOVDLAEIT-UHFFFAOYSA-N
MW328.40 g/mol
LogP2.55
Rot. Bonds10

About 2-carbamothioyl-2-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentanamide

2-carbamothioyl-2-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentanamide (PubChem CID 63828492) has the molecular formula C13H23F3N2O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 2-carbamothioyl-2-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentanamide.

Molecular Properties

Compound Name2-carbamothioyl-2-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentanamide
PubChem CID63828492
Molecular FormulaC13H23F3N2O2S
Molecular Weight328.40 g/mol
Exact Mass328.14
IUPAC Name2-carbamothioyl-2-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentanamide
SMILESCCCC(CCC)(C(=O)NCCOCC(F)(F)F)C(N)=S
InChIInChI=1S/C13H23F3N2O2S/c1-3-5-12(6-4-2,10(17)21)11(19)18-7-8-20-9-13(14,15)16/h3-9H2,1-2H3,(H2,17,21)(H,18,19)
InChIKeyPINROJOVDLAEIT-UHFFFAOYSA-N
XLogP2.55
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-carbamothioyl-2-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentanamide?
The IUPAC name of 2-carbamothioyl-2-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentanamide (CID 63828492) is 2-carbamothioyl-2-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentanamide.
What is the SMILES notation for 2-carbamothioyl-2-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentanamide?
The canonical SMILES for 2-carbamothioyl-2-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentanamide is CCCC(CCC)(C(=O)NCCOCC(F)(F)F)C(N)=S.
What is the InChIKey of 2-carbamothioyl-2-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentanamide?
The InChIKey is PINROJOVDLAEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O2S/c1-3-5-12(6-4-2,10(17)21)11(19)18-7-8-20-9-13(14,15)16/h3-9H2,1-2H3,(H2,17,21)(H,18,19).
What are the key properties of 2-carbamothioyl-2-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentanamide?
2-carbamothioyl-2-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentanamide has a molecular weight of 328.40 g/mol, XLogP of 2.55, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-2-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentanamide is sourced from PubChem (CID 63828492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).