1-amino-3-(3,4-dichlorophenyl)propane-2-thione

C9H9Cl2NS — CID 158316873

IUPAC1-amino-3-(3,4-dichlorophenyl)propane-2-thione
SMILESNCC(=S)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H9Cl2NS/c10-8-2-1-6(4-9(8)11)3-7(13)5-12/h1-2,4H,3,5,12H2
InChIKeyCTSYQPULJDXVOC-UHFFFAOYSA-N
MW234.15 g/mol
LogP2.86
Rot. Bonds3

About 1-amino-3-(3,4-dichlorophenyl)propane-2-thione

1-amino-3-(3,4-dichlorophenyl)propane-2-thione (PubChem CID 158316873) has the molecular formula C9H9Cl2NS and a molecular weight of 234.15 g/mol. Its IUPAC name is 1-amino-3-(3,4-dichlorophenyl)propane-2-thione.

Molecular Properties

Compound Name1-amino-3-(3,4-dichlorophenyl)propane-2-thione
PubChem CID158316873
Molecular FormulaC9H9Cl2NS
Molecular Weight234.15 g/mol
Exact Mass232.98
IUPAC Name1-amino-3-(3,4-dichlorophenyl)propane-2-thione
SMILESNCC(=S)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H9Cl2NS/c10-8-2-1-6(4-9(8)11)3-7(13)5-12/h1-2,4H,3,5,12H2
InChIKeyCTSYQPULJDXVOC-UHFFFAOYSA-N
XLogP2.86
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.15
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(3,4-dichlorophenyl)propane-2-thione?
The IUPAC name of 1-amino-3-(3,4-dichlorophenyl)propane-2-thione (CID 158316873) is 1-amino-3-(3,4-dichlorophenyl)propane-2-thione.
What is the SMILES notation for 1-amino-3-(3,4-dichlorophenyl)propane-2-thione?
The canonical SMILES for 1-amino-3-(3,4-dichlorophenyl)propane-2-thione is NCC(=S)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-amino-3-(3,4-dichlorophenyl)propane-2-thione?
The InChIKey is CTSYQPULJDXVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2NS/c10-8-2-1-6(4-9(8)11)3-7(13)5-12/h1-2,4H,3,5,12H2.
What are the key properties of 1-amino-3-(3,4-dichlorophenyl)propane-2-thione?
1-amino-3-(3,4-dichlorophenyl)propane-2-thione has a molecular weight of 234.15 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(3,4-dichlorophenyl)propane-2-thione is sourced from PubChem (CID 158316873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).