2-fluoro-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]acetamide

C11H11Cl3FN3OS — CID 5013069

IUPAC2-fluoro-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]acetamide
SMILESO=C(CF)NC(NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H11Cl3FN3OS/c12-11(13,14)9(17-8(19)6-15)18-10(20)16-7-4-2-1-3-5-7/h1-5,9H,6H2,(H,17,19)(H2,16,18,20)
InChIKeyXZGRNAHHWWPNSA-UHFFFAOYSA-N
MW358.65 g/mol
LogP2.76
Rot. Bonds4

About 2-fluoro-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]acetamide

2-fluoro-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]acetamide (PubChem CID 5013069) has the molecular formula C11H11Cl3FN3OS and a molecular weight of 358.65 g/mol. Its IUPAC name is 2-fluoro-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]acetamide.

Molecular Properties

Compound Name2-fluoro-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]acetamide
PubChem CID5013069
Molecular FormulaC11H11Cl3FN3OS
Molecular Weight358.65 g/mol
Exact Mass356.97
IUPAC Name2-fluoro-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]acetamide
SMILESO=C(CF)NC(NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H11Cl3FN3OS/c12-11(13,14)9(17-8(19)6-15)18-10(20)16-7-4-2-1-3-5-7/h1-5,9H,6H2,(H,17,19)(H2,16,18,20)
InChIKeyXZGRNAHHWWPNSA-UHFFFAOYSA-N
XLogP2.76
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.65
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[[(1S)-2,2,2-trichloro-1-[(2-fluoroacetyl)amino]ethyl]carbamothioylamino]benzoate
CID 7025531
2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]acetamide
CID 7037232
2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]acetamide
CID 2252597
2-fluoro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide
CID 3641256
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
CID 3841401
N-[(1R)-2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]hexadecanamide
CID 98131982
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]octadecanamide
CID 4194338
N-[(1R)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide
CID 2303100
2-fluoro-N-[(1S)-2,2,2-trichloro-1-[(2-nitrophenyl)carbamothioylamino]ethyl]acetamide
CID 40507717
N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide
CID 2830638
2-phenyl-N-[(1R)-2,2,2-trichloro-1-[(4-tritylphenyl)carbamothioylamino]ethyl]acetamide
CID 99662544
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]formamide
CID 3281860

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]acetamide?
The IUPAC name of 2-fluoro-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]acetamide (CID 5013069) is 2-fluoro-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]acetamide.
What is the SMILES notation for 2-fluoro-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]acetamide?
The canonical SMILES for 2-fluoro-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]acetamide is O=C(CF)NC(NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of 2-fluoro-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]acetamide?
The InChIKey is XZGRNAHHWWPNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl3FN3OS/c12-11(13,14)9(17-8(19)6-15)18-10(20)16-7-4-2-1-3-5-7/h1-5,9H,6H2,(H,17,19)(H2,16,18,20).
What are the key properties of 2-fluoro-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]acetamide?
2-fluoro-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]acetamide has a molecular weight of 358.65 g/mol, XLogP of 2.76, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]acetamide is sourced from PubChem (CID 5013069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).