[(1R)-1-(2-chlorophenyl)-2-[(4-chlorophenyl)carbamothioylamino]ethyl]-dimethylazanium

C17H20Cl2N3S+ — CID 8727628

IUPAC[(1R)-1-(2-chlorophenyl)-2-[(4-chlorophenyl)carbamothioylamino]ethyl]-dimethylazanium
SMILESC[NH+](C)[C@@H](CNC(=S)Nc1ccc(Cl)cc1)c1ccccc1Cl
InChIInChI=1S/C17H19Cl2N3S/c1-22(2)16(14-5-3-4-6-15(14)19)11-20-17(23)21-13-9-7-12(18)8-10-13/h3-10,16H,11H2,1-2H3,(H2,20,21,23)/p+1/t16-/m0/s1
InChIKeyZKXFHMYCJIZKGO-INIZCTEOSA-O
MW369.34 g/mol
LogP3.17
Rot. Bonds5

About [(1R)-1-(2-chlorophenyl)-2-[(4-chlorophenyl)carbamothioylamino]ethyl]-dimethylazanium

[(1R)-1-(2-chlorophenyl)-2-[(4-chlorophenyl)carbamothioylamino]ethyl]-dimethylazanium (PubChem CID 8727628) has the molecular formula C17H20Cl2N3S+ and a molecular weight of 369.34 g/mol. Its IUPAC name is [(1R)-1-(2-chlorophenyl)-2-[(4-chlorophenyl)carbamothioylamino]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-1-(2-chlorophenyl)-2-[(4-chlorophenyl)carbamothioylamino]ethyl]-dimethylazanium
PubChem CID8727628
Molecular FormulaC17H20Cl2N3S+
Molecular Weight369.34 g/mol
Exact Mass368.07
IUPAC Name[(1R)-1-(2-chlorophenyl)-2-[(4-chlorophenyl)carbamothioylamino]ethyl]-dimethylazanium
SMILESC[NH+](C)[C@@H](CNC(=S)Nc1ccc(Cl)cc1)c1ccccc1Cl
InChIInChI=1S/C17H19Cl2N3S/c1-22(2)16(14-5-3-4-6-15(14)19)11-20-17(23)21-13-9-7-12(18)8-10-13/h3-10,16H,11H2,1-2H3,(H2,20,21,23)/p+1/t16-/m0/s1
InChIKeyZKXFHMYCJIZKGO-INIZCTEOSA-O
XLogP3.17
TPSA28.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(2-chlorophenyl)ethyl]-dimethylazanium
CID 8727723
[(1S)-1-(2-chlorophenyl)-2-[(4-ethoxyphenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8658731
[(1S)-1-(2-chlorophenyl)-2-[(2,3-dimethylphenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8658749
[(1S)-1-(2-chloro-6-fluorophenyl)-2-[(4-ethylphenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8656817
[(1R)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 8677635
[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-phenylethyl]-dimethylazanium
CID 8742807
1-(4-chlorophenyl)-3-[(1R)-1-(2-chlorophenyl)ethyl]thiourea
CID 8676014
[(1R)-1-(2-methoxyphenyl)-2-[(4-methylphenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8654931
[(1S)-2-[(3-chloro-4-methylphenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 8677642
[(2R)-1-[(3-chloro-4-fluorophenyl)carbamothioylamino]-3-phenylpropan-2-yl]-dimethylazanium
CID 8678722
[(1R)-2-[(2,4-dichlorophenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 8024713
[(1R)-1-(2-chloro-6-fluorophenyl)-2-[(3,5-dimethylphenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8656810

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chlorophenyl)-2-[(4-chlorophenyl)carbamothioylamino]ethyl]-dimethylazanium?
The IUPAC name of [(1R)-1-(2-chlorophenyl)-2-[(4-chlorophenyl)carbamothioylamino]ethyl]-dimethylazanium (CID 8727628) is [(1R)-1-(2-chlorophenyl)-2-[(4-chlorophenyl)carbamothioylamino]ethyl]-dimethylazanium.
What is the SMILES notation for [(1R)-1-(2-chlorophenyl)-2-[(4-chlorophenyl)carbamothioylamino]ethyl]-dimethylazanium?
The canonical SMILES for [(1R)-1-(2-chlorophenyl)-2-[(4-chlorophenyl)carbamothioylamino]ethyl]-dimethylazanium is C[NH+](C)[C@@H](CNC(=S)Nc1ccc(Cl)cc1)c1ccccc1Cl.
What is the InChIKey of [(1R)-1-(2-chlorophenyl)-2-[(4-chlorophenyl)carbamothioylamino]ethyl]-dimethylazanium?
The InChIKey is ZKXFHMYCJIZKGO-INIZCTEOSA-O. The full InChI is InChI=1S/C17H19Cl2N3S/c1-22(2)16(14-5-3-4-6-15(14)19)11-20-17(23)21-13-9-7-12(18)8-10-13/h3-10,16H,11H2,1-2H3,(H2,20,21,23)/p+1/t16-/m0/s1.
What are the key properties of [(1R)-1-(2-chlorophenyl)-2-[(4-chlorophenyl)carbamothioylamino]ethyl]-dimethylazanium?
[(1R)-1-(2-chlorophenyl)-2-[(4-chlorophenyl)carbamothioylamino]ethyl]-dimethylazanium has a molecular weight of 369.34 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chlorophenyl)-2-[(4-chlorophenyl)carbamothioylamino]ethyl]-dimethylazanium is sourced from PubChem (CID 8727628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).