2-carbamothioyl-N-(2,2-difluoroethyl)-3-methylbutanamide

C8H14F2N2OS — CID 115407171

IUPAC2-carbamothioyl-N-(2,2-difluoroethyl)-3-methylbutanamide
SMILESCC(C)C(C(=O)NCC(F)F)C(N)=S
InChIInChI=1S/C8H14F2N2OS/c1-4(2)6(7(11)14)8(13)12-3-5(9)10/h4-6H,3H2,1-2H3,(H2,11,14)(H,12,13)
InChIKeyOVQJYPWNYNTTCD-UHFFFAOYSA-N
MW224.28 g/mol
LogP0.93
Rot. Bonds5

About 2-carbamothioyl-N-(2,2-difluoroethyl)-3-methylbutanamide

2-carbamothioyl-N-(2,2-difluoroethyl)-3-methylbutanamide (PubChem CID 115407171) has the molecular formula C8H14F2N2OS and a molecular weight of 224.28 g/mol. Its IUPAC name is 2-carbamothioyl-N-(2,2-difluoroethyl)-3-methylbutanamide.

Molecular Properties

Compound Name2-carbamothioyl-N-(2,2-difluoroethyl)-3-methylbutanamide
PubChem CID115407171
Molecular FormulaC8H14F2N2OS
Molecular Weight224.28 g/mol
Exact Mass224.08
IUPAC Name2-carbamothioyl-N-(2,2-difluoroethyl)-3-methylbutanamide
SMILESCC(C)C(C(=O)NCC(F)F)C(N)=S
InChIInChI=1S/C8H14F2N2OS/c1-4(2)6(7(11)14)8(13)12-3-5(9)10/h4-6H,3H2,1-2H3,(H2,11,14)(H,12,13)
InChIKeyOVQJYPWNYNTTCD-UHFFFAOYSA-N
XLogP0.93
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-carbamothioyl-3-methyl-N-(3-methyl-2-propan-2-ylbutyl)butanamide
CID 102906212
2-carbamothioyl-3-methyl-N-(5,5,5-trifluoropentyl)butanamide
CID 115519819
2-carbamothioyl-N-(2,2-dimethylbutyl)-3-methylbutanamide
CID 103461803
2-carbamothioyl-3-methyl-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]butanamide
CID 79362463
2-carbamothioyl-3-methyl-N-(7-methyloctyl)butanamide
CID 107815236
2-carbamothioyl-3-methyl-N-(2-methyl-2-methylsulfonylpropyl)butanamide
CID 79550769
2-carbamothioyl-3-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide
CID 114139141
2-carbamothioyl-N-[2-[cyclopropyl(methyl)amino]ethyl]-3-methylbutanamide
CID 55139681
N-(1-amino-3-methyl-1-oxobutan-2-yl)-2-carbamothioyl-3-methylbutanamide
CID 106345624
2-carbamothioyl-3-methyl-N-(2,3,4,5,6-pentafluorophenyl)butanamide
CID 115564576
2-carbamothioyl-N-[(1-methoxycyclobutyl)methyl]-3-methylbutanamide
CID 114119373
2-amino-N-(2,2-difluoroethyl)-3-methylpentanamide
CID 81489680

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-N-(2,2-difluoroethyl)-3-methylbutanamide?
The IUPAC name of 2-carbamothioyl-N-(2,2-difluoroethyl)-3-methylbutanamide (CID 115407171) is 2-carbamothioyl-N-(2,2-difluoroethyl)-3-methylbutanamide.
What is the SMILES notation for 2-carbamothioyl-N-(2,2-difluoroethyl)-3-methylbutanamide?
The canonical SMILES for 2-carbamothioyl-N-(2,2-difluoroethyl)-3-methylbutanamide is CC(C)C(C(=O)NCC(F)F)C(N)=S.
What is the InChIKey of 2-carbamothioyl-N-(2,2-difluoroethyl)-3-methylbutanamide?
The InChIKey is OVQJYPWNYNTTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F2N2OS/c1-4(2)6(7(11)14)8(13)12-3-5(9)10/h4-6H,3H2,1-2H3,(H2,11,14)(H,12,13).
What are the key properties of 2-carbamothioyl-N-(2,2-difluoroethyl)-3-methylbutanamide?
2-carbamothioyl-N-(2,2-difluoroethyl)-3-methylbutanamide has a molecular weight of 224.28 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-N-(2,2-difluoroethyl)-3-methylbutanamide is sourced from PubChem (CID 115407171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).