2-[(4-chloro-2-fluorophenyl)methyl-ethylamino]ethanethioamide

C11H14ClFN2S — CID 114849126

IUPAC2-[(4-chloro-2-fluorophenyl)methyl-ethylamino]ethanethioamide
SMILESCCN(CC(N)=S)Cc1ccc(Cl)cc1F
InChIInChI=1S/C11H14ClFN2S/c1-2-15(7-11(14)16)6-8-3-4-9(12)5-10(8)13/h3-5H,2,6-7H2,1H3,(H2,14,16)
InChIKeyUNRLNJNVIVITSN-UHFFFAOYSA-N
MW260.76 g/mol
LogP2.59
Rot. Bonds5

About 2-[(4-chloro-2-fluorophenyl)methyl-ethylamino]ethanethioamide

2-[(4-chloro-2-fluorophenyl)methyl-ethylamino]ethanethioamide (PubChem CID 114849126) has the molecular formula C11H14ClFN2S and a molecular weight of 260.76 g/mol. Its IUPAC name is 2-[(4-chloro-2-fluorophenyl)methyl-ethylamino]ethanethioamide.

Molecular Properties

Compound Name2-[(4-chloro-2-fluorophenyl)methyl-ethylamino]ethanethioamide
PubChem CID114849126
Molecular FormulaC11H14ClFN2S
Molecular Weight260.76 g/mol
Exact Mass260.06
IUPAC Name2-[(4-chloro-2-fluorophenyl)methyl-ethylamino]ethanethioamide
SMILESCCN(CC(N)=S)Cc1ccc(Cl)cc1F
InChIInChI=1S/C11H14ClFN2S/c1-2-15(7-11(14)16)6-8-3-4-9(12)5-10(8)13/h3-5H,2,6-7H2,1H3,(H2,14,16)
InChIKeyUNRLNJNVIVITSN-UHFFFAOYSA-N
XLogP2.59
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.76
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Chlorobenzylpiperazine
CID 134826
1-((2-Chloro-6-fluorophenyl)methyl)piperazine
CID 735737
N-[(4-chlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 296048
(4-Chlorophenyl)(4-ethylpiperazin-1-yl)methanethione
CID 888688
1-[(4-Chlorophenyl)carbonothioyl]-4-methylpiperazine
CID 1331683
1-[(4-Chlorophenyl)methyl]-3-propylthiourea
CID 2122189
Oxamide, N,N'-bis(p-chlorobenzyl)dithio-
CID 3033254
(2-Aminoethyl)((3-chlorophenyl)methyl)ethylamine
CID 12861871
1-(4-Chlorobenzyl)-3-ethylthiourea
CID 2917805
1-(4-chlorobenzyl)tetrahydro-2H-imidazole-2-thione
CID 46230806
Benzamide, p-chloro-N-(3-dimethylaminopropyl)thio-
CID 3032896
Benzamide, p-chloro-N-isobutyl-thio-
CID 3033448

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-fluorophenyl)methyl-ethylamino]ethanethioamide?
The IUPAC name of 2-[(4-chloro-2-fluorophenyl)methyl-ethylamino]ethanethioamide (CID 114849126) is 2-[(4-chloro-2-fluorophenyl)methyl-ethylamino]ethanethioamide.
What is the SMILES notation for 2-[(4-chloro-2-fluorophenyl)methyl-ethylamino]ethanethioamide?
The canonical SMILES for 2-[(4-chloro-2-fluorophenyl)methyl-ethylamino]ethanethioamide is CCN(CC(N)=S)Cc1ccc(Cl)cc1F.
What is the InChIKey of 2-[(4-chloro-2-fluorophenyl)methyl-ethylamino]ethanethioamide?
The InChIKey is UNRLNJNVIVITSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFN2S/c1-2-15(7-11(14)16)6-8-3-4-9(12)5-10(8)13/h3-5H,2,6-7H2,1H3,(H2,14,16).
What are the key properties of 2-[(4-chloro-2-fluorophenyl)methyl-ethylamino]ethanethioamide?
2-[(4-chloro-2-fluorophenyl)methyl-ethylamino]ethanethioamide has a molecular weight of 260.76 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-fluorophenyl)methyl-ethylamino]ethanethioamide is sourced from PubChem (CID 114849126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).