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

2-[(2-chloro-5-fluorophenyl)methyl-ethylamino]ethanethioamide
CID 102616093
methyl 2-[(4-chloro-2-fluorophenyl)methyl-ethylamino]acetate
CID 114857988
3-[(4-chloro-2-fluorophenyl)methyl-cyclopropylamino]propanethioamide
CID 114849123
ethyl 2-[(4-chloro-2-fluorophenyl)methyl-propylamino]acetate
CID 114857982
3-[ethyl-[(2-fluoro-4-methoxyphenyl)methyl]amino]propanethioamide
CID 102876762
4-[[ethyl(3-hydroxypropyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 113468697
N-ethyl-N-[(2-fluoro-4-iodophenyl)methyl]ethanamine
CID 90022808
4-[[ethyl(thiophen-2-ylmethyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 61436627
N-(2-amino-2-sulfanylideneethyl)-3-chloro-N-ethyl-4-fluorobenzamide
CID 82875675
4-[[ethyl(2-hydroxyethyl)amino]methyl]-3-fluorobenzamide
CID 62021395
2-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]ethanethioamide
CID 65317522
3-[(4-chloro-2-fluorophenyl)methyl-(2-methoxyethyl)amino]propanimidamide
CID 114849629

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).