5-chloro-2,3-dihydroindole-1-carbothioamide

C9H9ClN2S — CID 45118592

IUPAC5-chloro-2,3-dihydroindole-1-carbothioamide
SMILESNC(=S)N1CCc2cc(Cl)ccc21
InChIInChI=1S/C9H9ClN2S/c10-7-1-2-8-6(5-7)3-4-12(8)9(11)13/h1-2,5H,3-4H2,(H2,11,13)
InChIKeyZLXNHTMGQNPGEX-UHFFFAOYSA-N
MW212.71 g/mol
LogP1.95
Rot. Bonds

About 5-chloro-2,3-dihydroindole-1-carbothioamide

5-chloro-2,3-dihydroindole-1-carbothioamide (PubChem CID 45118592) has the molecular formula C9H9ClN2S and a molecular weight of 212.71 g/mol. Its IUPAC name is 5-chloro-2,3-dihydroindole-1-carbothioamide.

Molecular Properties

Compound Name5-chloro-2,3-dihydroindole-1-carbothioamide
PubChem CID45118592
Molecular FormulaC9H9ClN2S
Molecular Weight212.71 g/mol
Exact Mass212.02
IUPAC Name5-chloro-2,3-dihydroindole-1-carbothioamide
SMILESNC(=S)N1CCc2cc(Cl)ccc21
InChIInChI=1S/C9H9ClN2S/c10-7-1-2-8-6(5-7)3-4-12(8)9(11)13/h1-2,5H,3-4H2,(H2,11,13)
InChIKeyZLXNHTMGQNPGEX-UHFFFAOYSA-N
XLogP1.95
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.71
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-chloro-2,3-dihydroindole-1-carbothioamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,3-dihydroindole-1-carbothioamide?
The IUPAC name of 5-chloro-2,3-dihydroindole-1-carbothioamide (CID 45118592) is 5-chloro-2,3-dihydroindole-1-carbothioamide.
What is the SMILES notation for 5-chloro-2,3-dihydroindole-1-carbothioamide?
The canonical SMILES for 5-chloro-2,3-dihydroindole-1-carbothioamide is NC(=S)N1CCc2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-2,3-dihydroindole-1-carbothioamide?
The InChIKey is ZLXNHTMGQNPGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2S/c10-7-1-2-8-6(5-7)3-4-12(8)9(11)13/h1-2,5H,3-4H2,(H2,11,13).
What are the key properties of 5-chloro-2,3-dihydroindole-1-carbothioamide?
5-chloro-2,3-dihydroindole-1-carbothioamide has a molecular weight of 212.71 g/mol, XLogP of 1.95, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,3-dihydroindole-1-carbothioamide is sourced from PubChem (CID 45118592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).