2-carbamothioyl-N-[2-(2,2-difluoroethoxy)ethyl]-2-ethylbutanamide

C11H20F2N2O2S — CID 114127743

IUPAC2-carbamothioyl-N-[2-(2,2-difluoroethoxy)ethyl]-2-ethylbutanamide
SMILESCCC(CC)(C(=O)NCCOCC(F)F)C(N)=S
InChIInChI=1S/C11H20F2N2O2S/c1-3-11(4-2,9(14)18)10(16)15-5-6-17-7-8(12)13/h8H,3-7H2,1-2H3,(H2,14,18)(H,15,16)
InChIKeyBLFRWQSEMQJFGG-UHFFFAOYSA-N
MW282.36 g/mol
LogP1.48
Rot. Bonds9

About 2-carbamothioyl-N-[2-(2,2-difluoroethoxy)ethyl]-2-ethylbutanamide

2-carbamothioyl-N-[2-(2,2-difluoroethoxy)ethyl]-2-ethylbutanamide (PubChem CID 114127743) has the molecular formula C11H20F2N2O2S and a molecular weight of 282.36 g/mol. Its IUPAC name is 2-carbamothioyl-N-[2-(2,2-difluoroethoxy)ethyl]-2-ethylbutanamide.

Molecular Properties

Compound Name2-carbamothioyl-N-[2-(2,2-difluoroethoxy)ethyl]-2-ethylbutanamide
PubChem CID114127743
Molecular FormulaC11H20F2N2O2S
Molecular Weight282.36 g/mol
Exact Mass282.12
IUPAC Name2-carbamothioyl-N-[2-(2,2-difluoroethoxy)ethyl]-2-ethylbutanamide
SMILESCCC(CC)(C(=O)NCCOCC(F)F)C(N)=S
InChIInChI=1S/C11H20F2N2O2S/c1-3-11(4-2,9(14)18)10(16)15-5-6-17-7-8(12)13/h8H,3-7H2,1-2H3,(H2,14,18)(H,15,16)
InChIKeyBLFRWQSEMQJFGG-UHFFFAOYSA-N
XLogP1.48
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 51.48
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-(cyclopropylmethoxy)ethyl]-2-ethylbutanamide
CID 114098052
2-carbamothioyl-2-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentanamide
CID 63828492
2-carbamothioyl-2-ethyl-N-(5-methylhexyl)butanamide
CID 115325676
N-[2-(2,2-difluoroethoxy)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide
CID 114128850
1-[2-(2,2-difluoroethoxy)ethyl]-3-propylurea
CID 103082293
2-carbamothioyl-2-ethyl-N-(3-methylsulfanylpropyl)butanamide
CID 63960224
2-(aminomethyl)-2-ethyl-N-[2-(2-methylpropoxy)ethyl]butanamide
CID 115760321
1-butyl-3-[2-(2,2-difluoroethoxy)ethyl]urea
CID 103082291
N-(2-ethoxyethyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76920697
2-carbamothioyl-2-ethyl-N-(2,3,3-trimethylbutyl)butanamide
CID 83143832
2-carbamothioyl-N-[2-(dimethylsulfamoyl)ethyl]-2-ethylbutanamide
CID 106338832
2-carbamothioyl-N-[2-(2-methoxyethoxy)ethyl]-2-methylbutanamide
CID 113270602

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-N-[2-(2,2-difluoroethoxy)ethyl]-2-ethylbutanamide?
The IUPAC name of 2-carbamothioyl-N-[2-(2,2-difluoroethoxy)ethyl]-2-ethylbutanamide (CID 114127743) is 2-carbamothioyl-N-[2-(2,2-difluoroethoxy)ethyl]-2-ethylbutanamide.
What is the SMILES notation for 2-carbamothioyl-N-[2-(2,2-difluoroethoxy)ethyl]-2-ethylbutanamide?
The canonical SMILES for 2-carbamothioyl-N-[2-(2,2-difluoroethoxy)ethyl]-2-ethylbutanamide is CCC(CC)(C(=O)NCCOCC(F)F)C(N)=S.
What is the InChIKey of 2-carbamothioyl-N-[2-(2,2-difluoroethoxy)ethyl]-2-ethylbutanamide?
The InChIKey is BLFRWQSEMQJFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2N2O2S/c1-3-11(4-2,9(14)18)10(16)15-5-6-17-7-8(12)13/h8H,3-7H2,1-2H3,(H2,14,18)(H,15,16).
What are the key properties of 2-carbamothioyl-N-[2-(2,2-difluoroethoxy)ethyl]-2-ethylbutanamide?
2-carbamothioyl-N-[2-(2,2-difluoroethoxy)ethyl]-2-ethylbutanamide has a molecular weight of 282.36 g/mol, XLogP of 1.48, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-N-[2-(2,2-difluoroethoxy)ethyl]-2-ethylbutanamide is sourced from PubChem (CID 114127743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).