2-(3-chloroanilino)ethanethioamide

C8H9ClN2S — CID 82076448

IUPAC2-(3-chloroanilino)ethanethioamide
SMILESNC(=S)CNc1cccc(Cl)c1
InChIInChI=1S/C8H9ClN2S/c9-6-2-1-3-7(4-6)11-5-8(10)12/h1-4,11H,5H2,(H2,10,12)
InChIKeyYLWMWCBISUSKLB-UHFFFAOYSA-N
MW200.69 g/mol
LogP2.04
Rot. Bonds3

About 2-(3-chloroanilino)ethanethioamide

2-(3-chloroanilino)ethanethioamide (PubChem CID 82076448) has the molecular formula C8H9ClN2S and a molecular weight of 200.69 g/mol. Its IUPAC name is 2-(3-chloroanilino)ethanethioamide.

Molecular Properties

Compound Name2-(3-chloroanilino)ethanethioamide
PubChem CID82076448
Molecular FormulaC8H9ClN2S
Molecular Weight200.69 g/mol
Exact Mass200.02
IUPAC Name2-(3-chloroanilino)ethanethioamide
SMILESNC(=S)CNc1cccc(Cl)c1
InChIInChI=1S/C8H9ClN2S/c9-6-2-1-3-7(4-6)11-5-8(10)12/h1-4,11H,5H2,(H2,10,12)
InChIKeyYLWMWCBISUSKLB-UHFFFAOYSA-N
XLogP2.04
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.69
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3-chloroanilino)ethanethioamide 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

2-(3-chloroanilino)-N'-hydroxyethanimidamide;dihydrochloride
CID 159447915
(3-chlorophenyl)thiourea
CID 2734794
1-(3-chloroanilino)propan-2-one
CID 21364413
N,N'-bis(3-chlorophenyl)ethane-1,2-diamine
CID 14274750
3-chloro-N-(2-methylidenebutyl)aniline
CID 66044968
N'-(3-chlorophenyl)ethane-1,2-diamine
CID 11008376
2-(2,5-dichloroanilino)ethanethioamide
CID 82083282
1-carbamothioyl-3-(3-chlorophenyl)thiourea
CID 12932383
(2R)-1-(3-chloroanilino)propan-2-ol
CID 39237835
2-(3-chloroanilino)-N-(3,5-dichlorophenyl)acetamide
CID 54809235
4-(3-chloroanilino)butanamide
CID 67066977
propyl 2-(3-chloroanilino)acetate
CID 60835010

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroanilino)ethanethioamide?
The IUPAC name of 2-(3-chloroanilino)ethanethioamide (CID 82076448) is 2-(3-chloroanilino)ethanethioamide.
What is the SMILES notation for 2-(3-chloroanilino)ethanethioamide?
The canonical SMILES for 2-(3-chloroanilino)ethanethioamide is NC(=S)CNc1cccc(Cl)c1.
What is the InChIKey of 2-(3-chloroanilino)ethanethioamide?
The InChIKey is YLWMWCBISUSKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2S/c9-6-2-1-3-7(4-6)11-5-8(10)12/h1-4,11H,5H2,(H2,10,12).
What are the key properties of 2-(3-chloroanilino)ethanethioamide?
2-(3-chloroanilino)ethanethioamide has a molecular weight of 200.69 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloroanilino)ethanethioamide is sourced from PubChem (CID 82076448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).