2-fluoro-N-[(2,3,4-trichlorophenyl)carbamothioyl]acetamide

C9H6Cl3FN2OS — CID 88814163

IUPAC2-fluoro-N-[(2,3,4-trichlorophenyl)carbamothioyl]acetamide
SMILESO=C(CF)NC(=S)Nc1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C9H6Cl3FN2OS/c10-4-1-2-5(8(12)7(4)11)14-9(17)15-6(16)3-13/h1-2H,3H2,(H2,14,15,16,17)
InChIKeyJDHBKPVRUZBNSC-UHFFFAOYSA-N
MW315.58 g/mol
LogP3.43
Rot. Bonds2

About 2-fluoro-N-[(2,3,4-trichlorophenyl)carbamothioyl]acetamide

2-fluoro-N-[(2,3,4-trichlorophenyl)carbamothioyl]acetamide (PubChem CID 88814163) has the molecular formula C9H6Cl3FN2OS and a molecular weight of 315.58 g/mol. Its IUPAC name is 2-fluoro-N-[(2,3,4-trichlorophenyl)carbamothioyl]acetamide.

Molecular Properties

Compound Name2-fluoro-N-[(2,3,4-trichlorophenyl)carbamothioyl]acetamide
PubChem CID88814163
Molecular FormulaC9H6Cl3FN2OS
Molecular Weight315.58 g/mol
Exact Mass313.93
IUPAC Name2-fluoro-N-[(2,3,4-trichlorophenyl)carbamothioyl]acetamide
SMILESO=C(CF)NC(=S)Nc1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C9H6Cl3FN2OS/c10-4-1-2-5(8(12)7(4)11)14-9(17)15-6(16)3-13/h1-2H,3H2,(H2,14,15,16,17)
InChIKeyJDHBKPVRUZBNSC-UHFFFAOYSA-N
XLogP3.43
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.58
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,4-dichlorophenyl)carbamothioyl]pentanamide
CID 4925626
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-3-cyclohexylpropanamide
CID 54787017
2-cyclopentyl-N-[(2,4-dichlorophenyl)carbamothioyl]acetamide
CID 54786307
N-[(3-chloro-2-methylphenyl)carbamothioyl]butanamide
CID 916614
2-chloro-N-[(2,4-dichlorophenyl)carbamothioyl]-5-iodobenzamide
CID 2202064
3,4-dichloro-N-[(2-fluoro-4-iodophenyl)carbamothioyl]benzamide
CID 17104780
4-chloro-3-[(2-phenylacetyl)carbamothioylamino]benzoate
CID 6957360
4-chloro-3-(3-methylbutanoylcarbamothioylamino)benzoate
CID 2364414
N-[(2,3-dichlorophenyl)carbamothioyl]furan-2-carboxamide
CID 952249
5-chloro-2-[(2,5-dichlorobenzoyl)carbamothioylamino]benzoic acid
CID 3494401
2-(4-chlorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]acetamide
CID 817114
3-(butanoylcarbamothioylamino)-4,5-dichlorobenzoic acid
CID 91688279

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2,3,4-trichlorophenyl)carbamothioyl]acetamide?
The IUPAC name of 2-fluoro-N-[(2,3,4-trichlorophenyl)carbamothioyl]acetamide (CID 88814163) is 2-fluoro-N-[(2,3,4-trichlorophenyl)carbamothioyl]acetamide.
What is the SMILES notation for 2-fluoro-N-[(2,3,4-trichlorophenyl)carbamothioyl]acetamide?
The canonical SMILES for 2-fluoro-N-[(2,3,4-trichlorophenyl)carbamothioyl]acetamide is O=C(CF)NC(=S)Nc1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of 2-fluoro-N-[(2,3,4-trichlorophenyl)carbamothioyl]acetamide?
The InChIKey is JDHBKPVRUZBNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl3FN2OS/c10-4-1-2-5(8(12)7(4)11)14-9(17)15-6(16)3-13/h1-2H,3H2,(H2,14,15,16,17).
What are the key properties of 2-fluoro-N-[(2,3,4-trichlorophenyl)carbamothioyl]acetamide?
2-fluoro-N-[(2,3,4-trichlorophenyl)carbamothioyl]acetamide has a molecular weight of 315.58 g/mol, XLogP of 3.43, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(2,3,4-trichlorophenyl)carbamothioyl]acetamide is sourced from PubChem (CID 88814163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).