2-(2-methylprop-2-enylcarbamothioylamino)-N-(2,3,4-trifluorophenyl)acetamide

C13H14F3N3OS — CID 7945322

IUPAC2-(2-methylprop-2-enylcarbamothioylamino)-N-(2,3,4-trifluorophenyl)acetamide
SMILESC=C(C)CNC(=S)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C13H14F3N3OS/c1-7(2)5-17-13(21)18-6-10(20)19-9-4-3-8(14)11(15)12(9)16/h3-4H,1,5-6H2,2H3,(H,19,20)(H2,17,18,21)
InChIKeyAFBQPCRDHJMZTE-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.08
Rot. Bonds5

About 2-(2-methylprop-2-enylcarbamothioylamino)-N-(2,3,4-trifluorophenyl)acetamide

2-(2-methylprop-2-enylcarbamothioylamino)-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 7945322) has the molecular formula C13H14F3N3OS and a molecular weight of 317.34 g/mol. Its IUPAC name is 2-(2-methylprop-2-enylcarbamothioylamino)-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-(2-methylprop-2-enylcarbamothioylamino)-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID7945322
Molecular FormulaC13H14F3N3OS
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Name2-(2-methylprop-2-enylcarbamothioylamino)-N-(2,3,4-trifluorophenyl)acetamide
SMILESC=C(C)CNC(=S)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C13H14F3N3OS/c1-7(2)5-17-13(21)18-6-10(20)19-9-4-3-8(14)11(15)12(9)16/h3-4H,1,5-6H2,2H3,(H,19,20)(H2,17,18,21)
InChIKeyAFBQPCRDHJMZTE-UHFFFAOYSA-N
XLogP2.08
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(2-morpholin-4-ylethylcarbamothioylamino)-N-(2,3,4-trifluorophenyl)acetamide
CID 8790320
2-[(N'-methylcarbamimidoyl)amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 110913519
2-(2-methylpropylcarbamoylamino)-N-(2,3,4-trifluorophenyl)acetamide
CID 41468828
2-amino-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide;hydrochloride
CID 119268558
3-(4-methylphenyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 16574561
2,3,4-trifluoro-N-(2-methylprop-2-enyl)benzamide
CID 91723454
2-(cyclopropylamino)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]acetamide
CID 9461038
ethyl-[2-(ethylamino)-2-oxoethyl]-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium
CID 9433362
2-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 113002239
trans-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 11915717
N'-(2,4-difluorophenyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]oxamide
CID 86995752
methyl 4-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]benzoate
CID 109010186

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enylcarbamothioylamino)-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-(2-methylprop-2-enylcarbamothioylamino)-N-(2,3,4-trifluorophenyl)acetamide (CID 7945322) is 2-(2-methylprop-2-enylcarbamothioylamino)-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-(2-methylprop-2-enylcarbamothioylamino)-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-(2-methylprop-2-enylcarbamothioylamino)-N-(2,3,4-trifluorophenyl)acetamide is C=C(C)CNC(=S)NCC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 2-(2-methylprop-2-enylcarbamothioylamino)-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is AFBQPCRDHJMZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3OS/c1-7(2)5-17-13(21)18-6-10(20)19-9-4-3-8(14)11(15)12(9)16/h3-4H,1,5-6H2,2H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-(2-methylprop-2-enylcarbamothioylamino)-N-(2,3,4-trifluorophenyl)acetamide?
2-(2-methylprop-2-enylcarbamothioylamino)-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 317.34 g/mol, XLogP of 2.08, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enylcarbamothioylamino)-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 7945322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).