2-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentanamide

C9H15F3N2OS2 — CID 106428805

IUPAC2-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentanamide
SMILESCCCC(C(=O)NCCSC(F)(F)F)C(N)=S
InChIInChI=1S/C9H15F3N2OS2/c1-2-3-6(7(13)16)8(15)14-4-5-17-9(10,11)12/h6H,2-5H2,1H3,(H2,13,16)(H,14,15)
InChIKeyKVRKSHJDADGIFU-UHFFFAOYSA-N
MW288.36 g/mol
LogP2.06
Rot. Bonds7

About 2-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentanamide

2-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentanamide (PubChem CID 106428805) has the molecular formula C9H15F3N2OS2 and a molecular weight of 288.36 g/mol. Its IUPAC name is 2-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentanamide.

Molecular Properties

Compound Name2-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentanamide
PubChem CID106428805
Molecular FormulaC9H15F3N2OS2
Molecular Weight288.36 g/mol
Exact Mass288.06
IUPAC Name2-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentanamide
SMILESCCCC(C(=O)NCCSC(F)(F)F)C(N)=S
InChIInChI=1S/C9H15F3N2OS2/c1-2-3-6(7(13)16)8(15)14-4-5-17-9(10,11)12/h6H,2-5H2,1H3,(H2,13,16)(H,14,15)
InChIKeyKVRKSHJDADGIFU-UHFFFAOYSA-N
XLogP2.06
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.36
LogP ≤ 52.06
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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Related Compounds

2-carbamothioyl-N-(2-propan-2-yloxyethyl)pentanamide
CID 104761692
2-carbamothioyl-N-[2-[ethyl(methyl)amino]ethyl]pentanamide
CID 62641517
2-(trifluoromethylsulfanyl)ethylthiourea
CID 106427135
2-carbamothioyl-N-(3-methylsulfinylbutyl)pentanamide
CID 113490493
2-carbamothioyl-N-[2-(ethylsulfamoyl)ethyl]pentanamide
CID 114175472
2-carbamothioyl-N-(2,2,3,3-tetramethylcyclopropyl)pentanamide
CID 79363056
2-[2-(trifluoromethylsulfanyl)ethylamino]pentanoic acid
CID 116616739
2-carbamothioyl-N-(2-cyclohexyloxyethyl)pentanamide
CID 55259925
4-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]oxane-4-carboxamide
CID 106428815
2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]hexanoic acid
CID 113363340
2-carbamothioyl-N-(3-ethylpentan-2-yl)pentanamide
CID 55259804
methyl 2-[2-(trifluoromethylsulfanyl)ethylamino]propanoate
CID 116615466

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentanamide?
The IUPAC name of 2-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentanamide (CID 106428805) is 2-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentanamide.
What is the SMILES notation for 2-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentanamide?
The canonical SMILES for 2-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentanamide is CCCC(C(=O)NCCSC(F)(F)F)C(N)=S.
What is the InChIKey of 2-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentanamide?
The InChIKey is KVRKSHJDADGIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2OS2/c1-2-3-6(7(13)16)8(15)14-4-5-17-9(10,11)12/h6H,2-5H2,1H3,(H2,13,16)(H,14,15).
What are the key properties of 2-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentanamide?
2-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentanamide has a molecular weight of 288.36 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentanamide is sourced from PubChem (CID 106428805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).