2-[(2-chloro-5-fluorophenyl)methyl-ethylamino]ethanethioamide

C11H14ClFN2S — CID 102616093

IUPAC2-[(2-chloro-5-fluorophenyl)methyl-ethylamino]ethanethioamide
SMILESCCN(CC(N)=S)Cc1cc(F)ccc1Cl
InChIInChI=1S/C11H14ClFN2S/c1-2-15(7-11(14)16)6-8-5-9(13)3-4-10(8)12/h3-5H,2,6-7H2,1H3,(H2,14,16)
InChIKeyFZVCTTQQAVDWRB-UHFFFAOYSA-N
MW260.76 g/mol
LogP2.59
Rot. Bonds5

About 2-[(2-chloro-5-fluorophenyl)methyl-ethylamino]ethanethioamide

2-[(2-chloro-5-fluorophenyl)methyl-ethylamino]ethanethioamide (PubChem CID 102616093) has the molecular formula C11H14ClFN2S and a molecular weight of 260.76 g/mol. Its IUPAC name is 2-[(2-chloro-5-fluorophenyl)methyl-ethylamino]ethanethioamide.

Molecular Properties

Compound Name2-[(2-chloro-5-fluorophenyl)methyl-ethylamino]ethanethioamide
PubChem CID102616093
Molecular FormulaC11H14ClFN2S
Molecular Weight260.76 g/mol
Exact Mass260.06
IUPAC Name2-[(2-chloro-5-fluorophenyl)methyl-ethylamino]ethanethioamide
SMILESCCN(CC(N)=S)Cc1cc(F)ccc1Cl
InChIInChI=1S/C11H14ClFN2S/c1-2-15(7-11(14)16)6-8-5-9(13)3-4-10(8)12/h3-5H,2,6-7H2,1H3,(H2,14,16)
InChIKeyFZVCTTQQAVDWRB-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-[(4-chloro-2-fluorophenyl)methyl-ethylamino]ethanethioamide
CID 114849126
2-[(2-chloro-5-fluorophenyl)methyl-propylamino]ethanol
CID 102609322
2-[ethyl-[(5-fluoro-2-hydroxyphenyl)methyl]amino]-N,N-dimethylacetamide
CID 103947530
3-[(2-chloro-4-fluorophenyl)methyl-ethylamino]propan-1-ol
CID 115666385
1-[(2-chloro-5-fluorophenyl)methyl]-4-methylsulfanylpiperidine-4-carbothioamide
CID 102616110
N-[(2-chloro-5-fluorophenyl)methyl]-N-[2-(diethylamino)ethyl]-1H-pyrazole-5-carboxamide
CID 144610924
4-N-[(2-chloro-5-fluorophenyl)methyl]-4-N-ethylcyclohexane-1,4-diamine
CID 102617001
4-fluoro-2-[[2-hydroxyethyl(propyl)amino]methyl]benzenecarbothioamide
CID 64765415
2-[ethyl-[(4-fluoro-2-methylphenyl)methyl]amino]acetic acid
CID 65063539
1-[(2-chloro-5-fluorophenyl)methyl-methylamino]propan-2-ol
CID 102609429
2-[(4-carbamothioyl-2-chlorophenyl)methyl-ethylamino]-N,N-dimethylacetamide
CID 102666131
3-[(2-chloro-5-fluorophenyl)methyl-methylamino]propanoic acid
CID 102616813

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-fluorophenyl)methyl-ethylamino]ethanethioamide?
The IUPAC name of 2-[(2-chloro-5-fluorophenyl)methyl-ethylamino]ethanethioamide (CID 102616093) is 2-[(2-chloro-5-fluorophenyl)methyl-ethylamino]ethanethioamide.
What is the SMILES notation for 2-[(2-chloro-5-fluorophenyl)methyl-ethylamino]ethanethioamide?
The canonical SMILES for 2-[(2-chloro-5-fluorophenyl)methyl-ethylamino]ethanethioamide is CCN(CC(N)=S)Cc1cc(F)ccc1Cl.
What is the InChIKey of 2-[(2-chloro-5-fluorophenyl)methyl-ethylamino]ethanethioamide?
The InChIKey is FZVCTTQQAVDWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFN2S/c1-2-15(7-11(14)16)6-8-5-9(13)3-4-10(8)12/h3-5H,2,6-7H2,1H3,(H2,14,16).
What are the key properties of 2-[(2-chloro-5-fluorophenyl)methyl-ethylamino]ethanethioamide?
2-[(2-chloro-5-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-[(2-chloro-5-fluorophenyl)methyl-ethylamino]ethanethioamide is sourced from PubChem (CID 102616093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).