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

C12H13Cl3FN3OS — CID 3641256

IUPAC2-fluoro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide
SMILESCc1ccccc1NC(=S)NC(NC(=O)CF)C(Cl)(Cl)Cl
InChIInChI=1S/C12H13Cl3FN3OS/c1-7-4-2-3-5-8(7)17-11(21)19-10(12(13,14)15)18-9(20)6-16/h2-5,10H,6H2,1H3,(H,18,20)(H2,17,19,21)
InChIKeyLBICADOFQHTYMC-UHFFFAOYSA-N
MW372.68 g/mol
LogP3.06
Rot. Bonds4

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

2-fluoro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide (PubChem CID 3641256) has the molecular formula C12H13Cl3FN3OS and a molecular weight of 372.68 g/mol. Its IUPAC name is 2-fluoro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide.

Molecular Properties

Compound Name2-fluoro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide
PubChem CID3641256
Molecular FormulaC12H13Cl3FN3OS
Molecular Weight372.68 g/mol
Exact Mass370.98
IUPAC Name2-fluoro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide
SMILESCc1ccccc1NC(=S)NC(NC(=O)CF)C(Cl)(Cl)Cl
InChIInChI=1S/C12H13Cl3FN3OS/c1-7-4-2-3-5-8(7)17-11(21)19-10(12(13,14)15)18-9(20)6-16/h2-5,10H,6H2,1H3,(H,18,20)(H2,17,19,21)
InChIKeyLBICADOFQHTYMC-UHFFFAOYSA-N
XLogP3.06
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.68
LogP ≤ 53.06
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

2-chloro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide
CID 3249417
2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]acetamide
CID 2252597
N-[(1S)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]pentanamide
CID 40518184
2,2-dimethyl-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]propanamide
CID 2830614
2-fluoro-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]acetamide
CID 5013069
2-fluoro-N-[(1S)-2,2,2-trichloro-1-[(2-nitrophenyl)carbamothioylamino]ethyl]acetamide
CID 40507717
2-methyl-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2829994
2-(3,4-dimethoxyphenyl)-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide
CID 2831480
2-chloro-N-[(1R)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide
CID 2305560
3-methyl-N-[(1R)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1106788
2-chloro-N-[2,2,2-trichloro-1-[(2-ethylphenyl)carbamothioylamino]ethyl]acetamide
CID 18839296
N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide
CID 2906627

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide?
The IUPAC name of 2-fluoro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide (CID 3641256) is 2-fluoro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide.
What is the SMILES notation for 2-fluoro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide?
The canonical SMILES for 2-fluoro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide is Cc1ccccc1NC(=S)NC(NC(=O)CF)C(Cl)(Cl)Cl.
What is the InChIKey of 2-fluoro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide?
The InChIKey is LBICADOFQHTYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl3FN3OS/c1-7-4-2-3-5-8(7)17-11(21)19-10(12(13,14)15)18-9(20)6-16/h2-5,10H,6H2,1H3,(H,18,20)(H2,17,19,21).
What are the key properties of 2-fluoro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide?
2-fluoro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide has a molecular weight of 372.68 g/mol, XLogP of 3.06, 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-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide is sourced from PubChem (CID 3641256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).