N-(3-amino-2,5-dichlorophenyl)ethanethioamide

C8H8Cl2N2S — CID 23464363

IUPACN-(3-amino-2,5-dichlorophenyl)ethanethioamide
SMILESCC(=S)Nc1cc(Cl)cc(N)c1Cl
InChIInChI=1S/C8H8Cl2N2S/c1-4(13)12-7-3-5(9)2-6(11)8(7)10/h2-3H,11H2,1H3,(H,12,13)
InChIKeyFUGCEWTUBZEBKE-UHFFFAOYSA-N
MW235.14 g/mol
LogP3.33
Rot. Bonds1

About N-(3-amino-2,5-dichlorophenyl)ethanethioamide

N-(3-amino-2,5-dichlorophenyl)ethanethioamide (PubChem CID 23464363) has the molecular formula C8H8Cl2N2S and a molecular weight of 235.14 g/mol. Its IUPAC name is N-(3-amino-2,5-dichlorophenyl)ethanethioamide.

Molecular Properties

Compound NameN-(3-amino-2,5-dichlorophenyl)ethanethioamide
PubChem CID23464363
Molecular FormulaC8H8Cl2N2S
Molecular Weight235.14 g/mol
Exact Mass233.98
IUPAC NameN-(3-amino-2,5-dichlorophenyl)ethanethioamide
SMILESCC(=S)Nc1cc(Cl)cc(N)c1Cl
InChIInChI=1S/C8H8Cl2N2S/c1-4(13)12-7-3-5(9)2-6(11)8(7)10/h2-3H,11H2,1H3,(H,12,13)
InChIKeyFUGCEWTUBZEBKE-UHFFFAOYSA-N
XLogP3.33
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.14
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,5-dichlorophenyl)ethanethioamide?
The IUPAC name of N-(3-amino-2,5-dichlorophenyl)ethanethioamide (CID 23464363) is N-(3-amino-2,5-dichlorophenyl)ethanethioamide.
What is the SMILES notation for N-(3-amino-2,5-dichlorophenyl)ethanethioamide?
The canonical SMILES for N-(3-amino-2,5-dichlorophenyl)ethanethioamide is CC(=S)Nc1cc(Cl)cc(N)c1Cl.
What is the InChIKey of N-(3-amino-2,5-dichlorophenyl)ethanethioamide?
The InChIKey is FUGCEWTUBZEBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2N2S/c1-4(13)12-7-3-5(9)2-6(11)8(7)10/h2-3H,11H2,1H3,(H,12,13).
What are the key properties of N-(3-amino-2,5-dichlorophenyl)ethanethioamide?
N-(3-amino-2,5-dichlorophenyl)ethanethioamide has a molecular weight of 235.14 g/mol, XLogP of 3.33, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,5-dichlorophenyl)ethanethioamide is sourced from PubChem (CID 23464363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).