2-carbamothioyl-2-methyl-N-(2,4,5-trifluorophenyl)butanamide

C12H13F3N2OS — CID 114292239

IUPAC2-carbamothioyl-2-methyl-N-(2,4,5-trifluorophenyl)butanamide
SMILESCCC(C)(C(=O)Nc1cc(F)c(F)cc1F)C(N)=S
InChIInChI=1S/C12H13F3N2OS/c1-3-12(2,10(16)19)11(18)17-9-5-7(14)6(13)4-8(9)15/h4-5H,3H2,1-2H3,(H2,16,19)(H,17,18)
InChIKeyPRNOPKNDYYCLIF-UHFFFAOYSA-N
MW290.31 g/mol
LogP2.74
Rot. Bonds4

About 2-carbamothioyl-2-methyl-N-(2,4,5-trifluorophenyl)butanamide

2-carbamothioyl-2-methyl-N-(2,4,5-trifluorophenyl)butanamide (PubChem CID 114292239) has the molecular formula C12H13F3N2OS and a molecular weight of 290.31 g/mol. Its IUPAC name is 2-carbamothioyl-2-methyl-N-(2,4,5-trifluorophenyl)butanamide.

Molecular Properties

Compound Name2-carbamothioyl-2-methyl-N-(2,4,5-trifluorophenyl)butanamide
PubChem CID114292239
Molecular FormulaC12H13F3N2OS
Molecular Weight290.31 g/mol
Exact Mass290.07
IUPAC Name2-carbamothioyl-2-methyl-N-(2,4,5-trifluorophenyl)butanamide
SMILESCCC(C)(C(=O)Nc1cc(F)c(F)cc1F)C(N)=S
InChIInChI=1S/C12H13F3N2OS/c1-3-12(2,10(16)19)11(18)17-9-5-7(14)6(13)4-8(9)15/h4-5H,3H2,1-2H3,(H2,16,19)(H,17,18)
InChIKeyPRNOPKNDYYCLIF-UHFFFAOYSA-N
XLogP2.74
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-carbamothioyl-N-(5-chloro-2-fluorophenyl)-2-methylbutanamide
CID 113270498
2-carbamothioyl-N-(2-fluorophenyl)-2-methylbutanamide
CID 114291833
2-(aminomethyl)-2-ethyl-N-(2,4,5-trifluorophenyl)butanamide
CID 62815380
N-(4-bromo-3-fluorophenyl)-2-carbamothioyl-2-methylbutanamide
CID 114292368
2-hydroxy-2-methyl-N-(2,4,5-trifluorophenyl)propanamide
CID 104936943
N-(2-bromo-4-methylphenyl)-2-carbamothioyl-2-methylbutanamide
CID 113270436
2-carbamothioyl-2-methyl-N-pyrimidin-2-ylbutanamide
CID 114291865
2-carbamothioyl-N-(2-chloro-5-methoxyphenyl)-2-methylbutanamide
CID 114292151
2-amino-N-(4-bromo-2,5-difluorophenyl)-2-ethylbutanamide
CID 107611725
2-carbamothioyl-2-methyl-N-pyridin-4-ylbutanamide
CID 114291848
N-(2,4,5-trifluorophenyl)propanamide
CID 63372836
methyl 3-[(2-carbamothioyl-2-methylbutanoyl)amino]thiophene-2-carboxylate
CID 114291899

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-2-methyl-N-(2,4,5-trifluorophenyl)butanamide?
The IUPAC name of 2-carbamothioyl-2-methyl-N-(2,4,5-trifluorophenyl)butanamide (CID 114292239) is 2-carbamothioyl-2-methyl-N-(2,4,5-trifluorophenyl)butanamide.
What is the SMILES notation for 2-carbamothioyl-2-methyl-N-(2,4,5-trifluorophenyl)butanamide?
The canonical SMILES for 2-carbamothioyl-2-methyl-N-(2,4,5-trifluorophenyl)butanamide is CCC(C)(C(=O)Nc1cc(F)c(F)cc1F)C(N)=S.
What is the InChIKey of 2-carbamothioyl-2-methyl-N-(2,4,5-trifluorophenyl)butanamide?
The InChIKey is PRNOPKNDYYCLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2OS/c1-3-12(2,10(16)19)11(18)17-9-5-7(14)6(13)4-8(9)15/h4-5H,3H2,1-2H3,(H2,16,19)(H,17,18).
What are the key properties of 2-carbamothioyl-2-methyl-N-(2,4,5-trifluorophenyl)butanamide?
2-carbamothioyl-2-methyl-N-(2,4,5-trifluorophenyl)butanamide has a molecular weight of 290.31 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-2-methyl-N-(2,4,5-trifluorophenyl)butanamide is sourced from PubChem (CID 114292239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).