2-[1-(2,4-dichlorophenyl)ethylamino]-5-fluorobenzenecarbothioamide

C15H13Cl2FN2S — CID 63674541

IUPAC2-[1-(2,4-dichlorophenyl)ethylamino]-5-fluorobenzenecarbothioamide
SMILESCC(Nc1ccc(F)cc1C(N)=S)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H13Cl2FN2S/c1-8(11-4-2-9(16)6-13(11)17)20-14-5-3-10(18)7-12(14)15(19)21/h2-8,20H,1H3,(H2,19,21)
InChIKeyQEMJUDZMYQUCGI-UHFFFAOYSA-N
MW343.25 g/mol
LogP4.94
Rot. Bonds4

About 2-[1-(2,4-dichlorophenyl)ethylamino]-5-fluorobenzenecarbothioamide

2-[1-(2,4-dichlorophenyl)ethylamino]-5-fluorobenzenecarbothioamide (PubChem CID 63674541) has the molecular formula C15H13Cl2FN2S and a molecular weight of 343.25 g/mol. Its IUPAC name is 2-[1-(2,4-dichlorophenyl)ethylamino]-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[1-(2,4-dichlorophenyl)ethylamino]-5-fluorobenzenecarbothioamide
PubChem CID63674541
Molecular FormulaC15H13Cl2FN2S
Molecular Weight343.25 g/mol
Exact Mass342.02
IUPAC Name2-[1-(2,4-dichlorophenyl)ethylamino]-5-fluorobenzenecarbothioamide
SMILESCC(Nc1ccc(F)cc1C(N)=S)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H13Cl2FN2S/c1-8(11-4-2-9(16)6-13(11)17)20-14-5-3-10(18)7-12(14)15(19)21/h2-8,20H,1H3,(H2,19,21)
InChIKeyQEMJUDZMYQUCGI-UHFFFAOYSA-N
XLogP4.94
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2-chlorophenyl)ethylamino]-5-fluorobenzenecarbothioamide
CID 63673035
2-[1-(2,4-dichlorophenyl)ethylamino]benzenecarbothioamide
CID 43102436
2-[1-(2,4-dichlorophenyl)ethylamino]-4-methylbenzenecarbothioamide
CID 63520103
2-[1-(2,4-dichlorophenyl)ethylamino]-6-fluorobenzenecarbothioamide
CID 79517110
3-bromo-4-[1-(2,4-dichlorophenyl)ethylamino]benzenecarbothioamide
CID 82786388
4-[1-(2,4-dichlorophenyl)ethylamino]-2-methylbenzenecarbothioamide
CID 81267977
5-[1-(2,4-dichlorophenyl)ethylamino]-2-fluorobenzamide
CID 43705401
methyl 2-(2-carbamothioyl-4-fluoroanilino)propanoate
CID 63674729
4-chloro-2-N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-N,1-N-dimethylbenzene-1,2-diamine
CID 43790062
5-chloro-2-(1-pyridin-4-ylethylamino)benzenecarbothioamide
CID 62494698
2-(2-bromo-4-chloroanilino)-5-fluorobenzenecarbothioamide
CID 81270250
2,4,6-trichloro-N-[1-(2-chloro-4-fluorophenyl)ethyl]aniline
CID 43773688

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dichlorophenyl)ethylamino]-5-fluorobenzenecarbothioamide?
The IUPAC name of 2-[1-(2,4-dichlorophenyl)ethylamino]-5-fluorobenzenecarbothioamide (CID 63674541) is 2-[1-(2,4-dichlorophenyl)ethylamino]-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[1-(2,4-dichlorophenyl)ethylamino]-5-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[1-(2,4-dichlorophenyl)ethylamino]-5-fluorobenzenecarbothioamide is CC(Nc1ccc(F)cc1C(N)=S)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[1-(2,4-dichlorophenyl)ethylamino]-5-fluorobenzenecarbothioamide?
The InChIKey is QEMJUDZMYQUCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2FN2S/c1-8(11-4-2-9(16)6-13(11)17)20-14-5-3-10(18)7-12(14)15(19)21/h2-8,20H,1H3,(H2,19,21).
What are the key properties of 2-[1-(2,4-dichlorophenyl)ethylamino]-5-fluorobenzenecarbothioamide?
2-[1-(2,4-dichlorophenyl)ethylamino]-5-fluorobenzenecarbothioamide has a molecular weight of 343.25 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dichlorophenyl)ethylamino]-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 63674541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).