S-(2-aminophenyl) N,N-dimethylcarbamothioate;hydrochloride

C9H13ClN2OS — CID 50988467

IUPACS-(2-aminophenyl) N,N-dimethylcarbamothioate;hydrochloride
SMILESCN(C)C(=O)Sc1ccccc1N.Cl
InChIInChI=1S/C9H12N2OS.ClH/c1-11(2)9(12)13-8-6-4-3-5-7(8)10;/h3-6H,10H2,1-2H3;1H
InChIKeyPAEAHBRHYKVSJX-UHFFFAOYSA-N
MW232.74 g/mol
LogP2.46
Rot. Bonds1

About S-(2-aminophenyl) N,N-dimethylcarbamothioate;hydrochloride

S-(2-aminophenyl) N,N-dimethylcarbamothioate;hydrochloride (PubChem CID 50988467) has the molecular formula C9H13ClN2OS and a molecular weight of 232.74 g/mol. Its IUPAC name is S-(2-aminophenyl) N,N-dimethylcarbamothioate;hydrochloride.

Molecular Properties

Compound NameS-(2-aminophenyl) N,N-dimethylcarbamothioate;hydrochloride
PubChem CID50988467
Molecular FormulaC9H13ClN2OS
Molecular Weight232.74 g/mol
Exact Mass232.04
IUPAC NameS-(2-aminophenyl) N,N-dimethylcarbamothioate;hydrochloride
SMILESCN(C)C(=O)Sc1ccccc1N.Cl
InChIInChI=1S/C9H12N2OS.ClH/c1-11(2)9(12)13-8-6-4-3-5-7(8)10;/h3-6H,10H2,1-2H3;1H
InChIKeyPAEAHBRHYKVSJX-UHFFFAOYSA-N
XLogP2.46
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.74
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2-aminophenyl) N,N-dimethylcarbamothioate;hydrochloride?
The IUPAC name of S-(2-aminophenyl) N,N-dimethylcarbamothioate;hydrochloride (CID 50988467) is S-(2-aminophenyl) N,N-dimethylcarbamothioate;hydrochloride.
What is the SMILES notation for S-(2-aminophenyl) N,N-dimethylcarbamothioate;hydrochloride?
The canonical SMILES for S-(2-aminophenyl) N,N-dimethylcarbamothioate;hydrochloride is CN(C)C(=O)Sc1ccccc1N.Cl.
What is the InChIKey of S-(2-aminophenyl) N,N-dimethylcarbamothioate;hydrochloride?
The InChIKey is PAEAHBRHYKVSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS.ClH/c1-11(2)9(12)13-8-6-4-3-5-7(8)10;/h3-6H,10H2,1-2H3;1H.
What are the key properties of S-(2-aminophenyl) N,N-dimethylcarbamothioate;hydrochloride?
S-(2-aminophenyl) N,N-dimethylcarbamothioate;hydrochloride has a molecular weight of 232.74 g/mol, XLogP of 2.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-aminophenyl) N,N-dimethylcarbamothioate;hydrochloride is sourced from PubChem (CID 50988467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).