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

C16H16Cl2N2S — CID 63520103

IUPAC2-[1-(2,4-dichlorophenyl)ethylamino]-4-methylbenzenecarbothioamide
SMILESCc1ccc(C(N)=S)c(NC(C)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C16H16Cl2N2S/c1-9-3-5-13(16(19)21)15(7-9)20-10(2)12-6-4-11(17)8-14(12)18/h3-8,10,20H,1-2H3,(H2,19,21)
InChIKeyMBAOCNMODSPMMX-UHFFFAOYSA-N
MW339.29 g/mol
LogP5.11
Rot. Bonds4

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

2-[1-(2,4-dichlorophenyl)ethylamino]-4-methylbenzenecarbothioamide (PubChem CID 63520103) has the molecular formula C16H16Cl2N2S and a molecular weight of 339.29 g/mol. Its IUPAC name is 2-[1-(2,4-dichlorophenyl)ethylamino]-4-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-[1-(2,4-dichlorophenyl)ethylamino]-4-methylbenzenecarbothioamide
PubChem CID63520103
Molecular FormulaC16H16Cl2N2S
Molecular Weight339.29 g/mol
Exact Mass338.04
IUPAC Name2-[1-(2,4-dichlorophenyl)ethylamino]-4-methylbenzenecarbothioamide
SMILESCc1ccc(C(N)=S)c(NC(C)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C16H16Cl2N2S/c1-9-3-5-13(16(19)21)15(7-9)20-10(2)12-6-4-11(17)8-14(12)18/h3-8,10,20H,1-2H3,(H2,19,21)
InChIKeyMBAOCNMODSPMMX-UHFFFAOYSA-N
XLogP5.11
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.29
LogP ≤ 55.11
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]benzenecarbothioamide
CID 43102436
4-[1-(2,4-dichlorophenyl)ethylamino]-2-methylbenzenecarbothioamide
CID 81267977
2-[1-(2,4-dichlorophenyl)ethylamino]-5-fluorobenzenecarbothioamide
CID 63674541
2-bromo-N-[1-(2,4-dichlorophenyl)ethyl]-5-methylaniline
CID 82761651
2-[1-(2,4-dichlorophenyl)ethylamino]-5-methylbenzoic acid
CID 63528171
4-chloro-2-(propan-2-ylamino)benzenecarbothioamide
CID 63083373
2-[1-(2,4-dichlorophenyl)ethylamino]-6-fluorobenzenecarbothioamide
CID 79517110
3-bromo-4-[1-(2,4-dichlorophenyl)ethylamino]benzenecarbothioamide
CID 82786388
2-[1-(furan-2-yl)ethylamino]-4-methylbenzenecarbothioamide
CID 55057358
4-chloro-2-[1-(3-chlorophenyl)ethylamino]benzenecarbothioamide
CID 63519256
4-methyl-2-[1-(5-methylfuran-2-yl)ethylamino]benzenecarbothioamide
CID 62301253
2,4-dichloro-N-[1-(2,4-dimethylphenyl)ethyl]aniline
CID 43105982

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dichlorophenyl)ethylamino]-4-methylbenzenecarbothioamide?
The IUPAC name of 2-[1-(2,4-dichlorophenyl)ethylamino]-4-methylbenzenecarbothioamide (CID 63520103) is 2-[1-(2,4-dichlorophenyl)ethylamino]-4-methylbenzenecarbothioamide.
What is the SMILES notation for 2-[1-(2,4-dichlorophenyl)ethylamino]-4-methylbenzenecarbothioamide?
The canonical SMILES for 2-[1-(2,4-dichlorophenyl)ethylamino]-4-methylbenzenecarbothioamide is Cc1ccc(C(N)=S)c(NC(C)c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 2-[1-(2,4-dichlorophenyl)ethylamino]-4-methylbenzenecarbothioamide?
The InChIKey is MBAOCNMODSPMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2S/c1-9-3-5-13(16(19)21)15(7-9)20-10(2)12-6-4-11(17)8-14(12)18/h3-8,10,20H,1-2H3,(H2,19,21).
What are the key properties of 2-[1-(2,4-dichlorophenyl)ethylamino]-4-methylbenzenecarbothioamide?
2-[1-(2,4-dichlorophenyl)ethylamino]-4-methylbenzenecarbothioamide has a molecular weight of 339.29 g/mol, XLogP of 5.11, 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]-4-methylbenzenecarbothioamide is sourced from PubChem (CID 63520103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).