2-(4-chlorophenyl)-2-iminoethanethioamide

C8H7ClN2S — CID 142642953

IUPAC2-(4-chlorophenyl)-2-iminoethanethioamide
SMILES[H]/N=C(\C(N)=S)c1ccc(Cl)cc1
InChIInChI=1S/C8H7ClN2S/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,10H,(H2,11,12)/b10-7-
InChIKeySODNCJLCJBOJQJ-YFHOEESVSA-N
MW198.68 g/mol
LogP1.99
Rot. Bonds2

About 2-(4-chlorophenyl)-2-iminoethanethioamide

2-(4-chlorophenyl)-2-iminoethanethioamide (PubChem CID 142642953) has the molecular formula C8H7ClN2S and a molecular weight of 198.68 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-iminoethanethioamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-iminoethanethioamide
PubChem CID142642953
Molecular FormulaC8H7ClN2S
Molecular Weight198.68 g/mol
Exact Mass198.00
IUPAC Name2-(4-chlorophenyl)-2-iminoethanethioamide
SMILES[H]/N=C(\C(N)=S)c1ccc(Cl)cc1
InChIInChI=1S/C8H7ClN2S/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,10H,(H2,11,12)/b10-7-
InChIKeySODNCJLCJBOJQJ-YFHOEESVSA-N
XLogP1.99
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.68
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-(4-chlorophenyl)-2-iminoethanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-amino-3-(4-chlorophenyl)-2-methylprop-2-enethioamide
CID 87300600
1-(4-chlorophenyl)-3-iminoprop-1-en-1-amine
CID 173297669
4-chloro(13C)benzamide
CID 175798194
4-chlorobenzamide
CID 12084
1-(4-chlorophenyl)ethenamine
CID 122642948
methyl 4-chlorobenzenecarboximidothioate
CID 2777318
1-(4-carbamimidoylphenyl)-3-(4-chlorophenyl)urea
CID 2014
4-[5-[5-(4-chlorophenyl)thiophen-2-yl]thiophen-2-yl]benzenecarboximidamide
CID 164946289
(Z)-3-(4-chlorophenyl)-4-imino-4-(1-methylpyrazol-4-yl)but-2-en-2-amine
CID 166490611
[(1R)-1-(4-chlorophenyl)ethyl] carbamimidothioate
CID 95914094
4-chloro-N'-(4-chlorophenyl)benzenecarboximidamide
CID 11737167
[amino-(4-chlorophenyl)methylidene]azanium chloride
CID 10888750

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-iminoethanethioamide?
The IUPAC name of 2-(4-chlorophenyl)-2-iminoethanethioamide (CID 142642953) is 2-(4-chlorophenyl)-2-iminoethanethioamide.
What is the SMILES notation for 2-(4-chlorophenyl)-2-iminoethanethioamide?
The canonical SMILES for 2-(4-chlorophenyl)-2-iminoethanethioamide is [H]/N=C(\C(N)=S)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-iminoethanethioamide?
The InChIKey is SODNCJLCJBOJQJ-YFHOEESVSA-N. The full InChI is InChI=1S/C8H7ClN2S/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,10H,(H2,11,12)/b10-7-.
What are the key properties of 2-(4-chlorophenyl)-2-iminoethanethioamide?
2-(4-chlorophenyl)-2-iminoethanethioamide has a molecular weight of 198.68 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-iminoethanethioamide is sourced from PubChem (CID 142642953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).