2-[1-(2-chlorophenyl)ethylamino]-5-fluorobenzenecarbothioamide

C15H14ClFN2S — CID 63673035

IUPAC2-[1-(2-chlorophenyl)ethylamino]-5-fluorobenzenecarbothioamide
SMILESCC(Nc1ccc(F)cc1C(N)=S)c1ccccc1Cl
InChIInChI=1S/C15H14ClFN2S/c1-9(11-4-2-3-5-13(11)16)19-14-7-6-10(17)8-12(14)15(18)20/h2-9,19H,1H3,(H2,18,20)
InChIKeyMRCBFYVFMUTEHO-UHFFFAOYSA-N
MW308.81 g/mol
LogP4.29
Rot. Bonds4

About 2-[1-(2-chlorophenyl)ethylamino]-5-fluorobenzenecarbothioamide

2-[1-(2-chlorophenyl)ethylamino]-5-fluorobenzenecarbothioamide (PubChem CID 63673035) has the molecular formula C15H14ClFN2S and a molecular weight of 308.81 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)ethylamino]-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)ethylamino]-5-fluorobenzenecarbothioamide
PubChem CID63673035
Molecular FormulaC15H14ClFN2S
Molecular Weight308.81 g/mol
Exact Mass308.06
IUPAC Name2-[1-(2-chlorophenyl)ethylamino]-5-fluorobenzenecarbothioamide
SMILESCC(Nc1ccc(F)cc1C(N)=S)c1ccccc1Cl
InChIInChI=1S/C15H14ClFN2S/c1-9(11-4-2-3-5-13(11)16)19-14-7-6-10(17)8-12(14)15(18)20/h2-9,19H,1H3,(H2,18,20)
InChIKeyMRCBFYVFMUTEHO-UHFFFAOYSA-N
XLogP4.29
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 54.29
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-(2,4-dichlorophenyl)ethylamino]-5-fluorobenzenecarbothioamide
CID 63674541
2-[1-(2,4-dichlorophenyl)ethylamino]benzenecarbothioamide
CID 43102436
2-[1-(2-chlorophenyl)ethyl-methylamino]-5-fluorobenzenecarbothioamide
CID 63673566
N-(2-carbamothioyl-4-fluorophenyl)-2-chlorobenzamide
CID 82016442
methyl 2-(2-carbamothioyl-4-fluoroanilino)propanoate
CID 63674729
5-fluoro-2-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 63673161
2,4-dichloro-N-[1-(2-chlorophenyl)ethyl]aniline
CID 43081262
2-(tert-butylamino)-5-fluorobenzenecarbothioamide
CID 63672652
4-[1-(2-chlorophenyl)ethylamino]-2,3-difluorobenzoic acid
CID 79834693
2-[1-(2-chlorophenyl)ethylamino]benzoic acid
CID 43322123
5-bromo-2-[1-(2-chlorophenyl)ethylamino]benzoic acid
CID 114895551
N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-methylaniline
CID 43766127

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)ethylamino]-5-fluorobenzenecarbothioamide?
The IUPAC name of 2-[1-(2-chlorophenyl)ethylamino]-5-fluorobenzenecarbothioamide (CID 63673035) is 2-[1-(2-chlorophenyl)ethylamino]-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[1-(2-chlorophenyl)ethylamino]-5-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[1-(2-chlorophenyl)ethylamino]-5-fluorobenzenecarbothioamide is CC(Nc1ccc(F)cc1C(N)=S)c1ccccc1Cl.
What is the InChIKey of 2-[1-(2-chlorophenyl)ethylamino]-5-fluorobenzenecarbothioamide?
The InChIKey is MRCBFYVFMUTEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2S/c1-9(11-4-2-3-5-13(11)16)19-14-7-6-10(17)8-12(14)15(18)20/h2-9,19H,1H3,(H2,18,20).
What are the key properties of 2-[1-(2-chlorophenyl)ethylamino]-5-fluorobenzenecarbothioamide?
2-[1-(2-chlorophenyl)ethylamino]-5-fluorobenzenecarbothioamide has a molecular weight of 308.81 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)ethylamino]-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 63673035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).