2-[1-(2,4-dichlorophenyl)ethylamino]benzenecarbothioamide

C15H14Cl2N2S — CID 43102436

IUPAC2-[1-(2,4-dichlorophenyl)ethylamino]benzenecarbothioamide
SMILESCC(Nc1ccccc1C(N)=S)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H14Cl2N2S/c1-9(11-7-6-10(16)8-13(11)17)19-14-5-3-2-4-12(14)15(18)20/h2-9,19H,1H3,(H2,18,20)
InChIKeyBRTRIVSJPGJYKM-UHFFFAOYSA-N
MW325.26 g/mol
LogP4.80
Rot. Bonds4

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

2-[1-(2,4-dichlorophenyl)ethylamino]benzenecarbothioamide (PubChem CID 43102436) has the molecular formula C15H14Cl2N2S and a molecular weight of 325.26 g/mol. Its IUPAC name is 2-[1-(2,4-dichlorophenyl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-[1-(2,4-dichlorophenyl)ethylamino]benzenecarbothioamide
PubChem CID43102436
Molecular FormulaC15H14Cl2N2S
Molecular Weight325.26 g/mol
Exact Mass324.03
IUPAC Name2-[1-(2,4-dichlorophenyl)ethylamino]benzenecarbothioamide
SMILESCC(Nc1ccccc1C(N)=S)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H14Cl2N2S/c1-9(11-7-6-10(16)8-13(11)17)19-14-5-3-2-4-12(14)15(18)20/h2-9,19H,1H3,(H2,18,20)
InChIKeyBRTRIVSJPGJYKM-UHFFFAOYSA-N
XLogP4.80
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.26
LogP ≤ 54.80
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]-4-methylbenzenecarbothioamide
CID 63520103
2-[1-(2,4-dichlorophenyl)ethylamino]-5-fluorobenzenecarbothioamide
CID 63674541
2-[1-(2,4-dichlorophenyl)ethylamino]-6-fluorobenzenecarbothioamide
CID 79517110
4-[1-(2,4-dichlorophenyl)ethylamino]-2-methylbenzenecarbothioamide
CID 81267977
3-bromo-4-[1-(2,4-dichlorophenyl)ethylamino]benzenecarbothioamide
CID 82786388
2-[1-(2-chlorophenyl)ethylamino]-5-fluorobenzenecarbothioamide
CID 63673035
N-[1-(2,4-dichlorophenyl)ethyl]-2-(difluoromethylsulfanyl)aniline
CID 43102689
4-chloro-2-[1-(3-chlorophenyl)ethylamino]benzenecarbothioamide
CID 63519256
2-[1-(2,5-dichlorophenyl)ethylamino]benzoic acid
CID 43322111
4-chloro-2-(propan-2-ylamino)benzenecarbothioamide
CID 63083373
2,4-dichloro-N-[1-(2-chlorophenyl)ethyl]aniline
CID 43081262
3-[1-(2,4-dichlorophenyl)ethylamino]-2-nitrobenzoic acid
CID 18467620

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dichlorophenyl)ethylamino]benzenecarbothioamide?
The IUPAC name of 2-[1-(2,4-dichlorophenyl)ethylamino]benzenecarbothioamide (CID 43102436) is 2-[1-(2,4-dichlorophenyl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 2-[1-(2,4-dichlorophenyl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 2-[1-(2,4-dichlorophenyl)ethylamino]benzenecarbothioamide is CC(Nc1ccccc1C(N)=S)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[1-(2,4-dichlorophenyl)ethylamino]benzenecarbothioamide?
The InChIKey is BRTRIVSJPGJYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N2S/c1-9(11-7-6-10(16)8-13(11)17)19-14-5-3-2-4-12(14)15(18)20/h2-9,19H,1H3,(H2,18,20).
What are the key properties of 2-[1-(2,4-dichlorophenyl)ethylamino]benzenecarbothioamide?
2-[1-(2,4-dichlorophenyl)ethylamino]benzenecarbothioamide has a molecular weight of 325.26 g/mol, XLogP of 4.80, 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]benzenecarbothioamide is sourced from PubChem (CID 43102436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).