2-(N'-hydroxycarbamimidoyl)-2-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentanamide

C12H22F3N3O2S — CID 106432174

IUPAC2-(N'-hydroxycarbamimidoyl)-2-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentanamide
SMILESCCCC(CCC)(C(=O)NCCSC(F)(F)F)C(N)=NO
InChIInChI=1S/C12H22F3N3O2S/c1-3-5-11(6-4-2,9(16)18-20)10(19)17-7-8-21-12(13,14)15/h20H,3-8H2,1-2H3,(H2,16,18)(H,17,19)
InChIKeyGHERQNCYKFRVRG-UHFFFAOYSA-N
MW329.39 g/mol
LogP2.69
Rot. Bonds9

About 2-(N'-hydroxycarbamimidoyl)-2-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentanamide

2-(N'-hydroxycarbamimidoyl)-2-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentanamide (PubChem CID 106432174) has the molecular formula C12H22F3N3O2S and a molecular weight of 329.39 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-2-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-2-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentanamide
PubChem CID106432174
Molecular FormulaC12H22F3N3O2S
Molecular Weight329.39 g/mol
Exact Mass329.14
IUPAC Name2-(N'-hydroxycarbamimidoyl)-2-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentanamide
SMILESCCCC(CCC)(C(=O)NCCSC(F)(F)F)C(N)=NO
InChIInChI=1S/C12H22F3N3O2S/c1-3-5-11(6-4-2,9(16)18-20)10(19)17-7-8-21-12(13,14)15/h20H,3-8H2,1-2H3,(H2,16,18)(H,17,19)
InChIKeyGHERQNCYKFRVRG-UHFFFAOYSA-N
XLogP2.69
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(N'-hydroxycarbamimidoyl)-2-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(N'-hydroxycarbamimidoyl)-2-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-2-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentanamide (CID 106432174) is 2-(N'-hydroxycarbamimidoyl)-2-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-2-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-2-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentanamide is CCCC(CCC)(C(=O)NCCSC(F)(F)F)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-2-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentanamide?
The InChIKey is GHERQNCYKFRVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3O2S/c1-3-5-11(6-4-2,9(16)18-20)10(19)17-7-8-21-12(13,14)15/h20H,3-8H2,1-2H3,(H2,16,18)(H,17,19).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-2-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentanamide?
2-(N'-hydroxycarbamimidoyl)-2-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentanamide has a molecular weight of 329.39 g/mol, XLogP of 2.69, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-2-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentanamide is sourced from PubChem (CID 106432174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).