[(1R)-1-(2-chloro-6-fluorophenyl)-2-(2-phenylethylcarbamothioylamino)ethyl]-dimethylazanium

C19H24ClFN3S+ — CID 8696561

IUPAC[(1R)-1-(2-chloro-6-fluorophenyl)-2-(2-phenylethylcarbamothioylamino)ethyl]-dimethylazanium
SMILESC[NH+](C)[C@@H](CNC(=S)NCCc1ccccc1)c1c(F)cccc1Cl
InChIInChI=1S/C19H23ClFN3S/c1-24(2)17(18-15(20)9-6-10-16(18)21)13-23-19(25)22-12-11-14-7-4-3-5-8-14/h3-10,17H,11-13H2,1-2H3,(H2,22,23,25)/p+1/t17-/m0/s1
InChIKeyZOZMLMCCDCVJEJ-KRWDZBQOSA-O
MW380.94 g/mol
LogP2.37
Rot. Bonds7

About [(1R)-1-(2-chloro-6-fluorophenyl)-2-(2-phenylethylcarbamothioylamino)ethyl]-dimethylazanium

[(1R)-1-(2-chloro-6-fluorophenyl)-2-(2-phenylethylcarbamothioylamino)ethyl]-dimethylazanium (PubChem CID 8696561) has the molecular formula C19H24ClFN3S+ and a molecular weight of 380.94 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-6-fluorophenyl)-2-(2-phenylethylcarbamothioylamino)ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-1-(2-chloro-6-fluorophenyl)-2-(2-phenylethylcarbamothioylamino)ethyl]-dimethylazanium
PubChem CID8696561
Molecular FormulaC19H24ClFN3S+
Molecular Weight380.94 g/mol
Exact Mass380.14
IUPAC Name[(1R)-1-(2-chloro-6-fluorophenyl)-2-(2-phenylethylcarbamothioylamino)ethyl]-dimethylazanium
SMILESC[NH+](C)[C@@H](CNC(=S)NCCc1ccccc1)c1c(F)cccc1Cl
InChIInChI=1S/C19H23ClFN3S/c1-24(2)17(18-15(20)9-6-10-16(18)21)13-23-19(25)22-12-11-14-7-4-3-5-8-14/h3-10,17H,11-13H2,1-2H3,(H2,22,23,25)/p+1/t17-/m0/s1
InChIKeyZOZMLMCCDCVJEJ-KRWDZBQOSA-O
XLogP2.37
TPSA28.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.94
LogP ≤ 52.37
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

[(1R)-1-(2-chloro-6-fluorophenyl)-2-[(3,5-dimethylphenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8656810
[(1S)-1-(2-chloro-6-fluorophenyl)-2-[(4-ethylphenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8656817
[(1S)-1-(furan-2-yl)-2-(2-phenylethylcarbamothioylamino)ethyl]-dimethylazanium
CID 7945088
1-(2-fluorophenyl)-3-(2-phenylethyl)thiourea
CID 2298907
[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-phenylethyl]-dimethylazanium
CID 8742807
1-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea
CID 42912592
[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(2-chlorophenyl)ethyl]-dimethylazanium
CID 8727723
[(1R)-1-(2-chlorophenyl)-2-[(4-chlorophenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8727628
1-(2-chloro-4-fluorophenyl)-3-(2-phenylethyl)thiourea
CID 8669067
1-(2-chloro-6-fluorophenyl)-N-methyl-3-phenylpropan-1-amine
CID 115794403
[(2R)-1-[(3-chloro-4-fluorophenyl)carbamothioylamino]-3-phenylpropan-2-yl]-dimethylazanium
CID 8678722
[(1S)-1-(2-chlorophenyl)-2-[(2,3-dimethylphenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8658749

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chloro-6-fluorophenyl)-2-(2-phenylethylcarbamothioylamino)ethyl]-dimethylazanium?
The IUPAC name of [(1R)-1-(2-chloro-6-fluorophenyl)-2-(2-phenylethylcarbamothioylamino)ethyl]-dimethylazanium (CID 8696561) is [(1R)-1-(2-chloro-6-fluorophenyl)-2-(2-phenylethylcarbamothioylamino)ethyl]-dimethylazanium.
What is the SMILES notation for [(1R)-1-(2-chloro-6-fluorophenyl)-2-(2-phenylethylcarbamothioylamino)ethyl]-dimethylazanium?
The canonical SMILES for [(1R)-1-(2-chloro-6-fluorophenyl)-2-(2-phenylethylcarbamothioylamino)ethyl]-dimethylazanium is C[NH+](C)[C@@H](CNC(=S)NCCc1ccccc1)c1c(F)cccc1Cl.
What is the InChIKey of [(1R)-1-(2-chloro-6-fluorophenyl)-2-(2-phenylethylcarbamothioylamino)ethyl]-dimethylazanium?
The InChIKey is ZOZMLMCCDCVJEJ-KRWDZBQOSA-O. The full InChI is InChI=1S/C19H23ClFN3S/c1-24(2)17(18-15(20)9-6-10-16(18)21)13-23-19(25)22-12-11-14-7-4-3-5-8-14/h3-10,17H,11-13H2,1-2H3,(H2,22,23,25)/p+1/t17-/m0/s1.
What are the key properties of [(1R)-1-(2-chloro-6-fluorophenyl)-2-(2-phenylethylcarbamothioylamino)ethyl]-dimethylazanium?
[(1R)-1-(2-chloro-6-fluorophenyl)-2-(2-phenylethylcarbamothioylamino)ethyl]-dimethylazanium has a molecular weight of 380.94 g/mol, XLogP of 2.37, 7 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chloro-6-fluorophenyl)-2-(2-phenylethylcarbamothioylamino)ethyl]-dimethylazanium is sourced from PubChem (CID 8696561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).