[(1R)-1-(2-chloro-6-fluorophenyl)-2-[(3,5-dimethylphenyl)carbamothioylamino]ethyl]-dimethylazanium

C19H24ClFN3S+ — CID 8656810

IUPAC[(1R)-1-(2-chloro-6-fluorophenyl)-2-[(3,5-dimethylphenyl)carbamothioylamino]ethyl]-dimethylazanium
SMILESCc1cc(C)cc(NC(=S)NC[C@@H](c2c(F)cccc2Cl)[NH+](C)C)c1
InChIInChI=1S/C19H23ClFN3S/c1-12-8-13(2)10-14(9-12)23-19(25)22-11-17(24(3)4)18-15(20)6-5-7-16(18)21/h5-10,17H,11H2,1-4H3,(H2,22,23,25)/p+1/t17-/m0/s1
InChIKeyPLDYXJUJAWSHDU-KRWDZBQOSA-O
MW380.94 g/mol
LogP3.27
Rot. Bonds5

About [(1R)-1-(2-chloro-6-fluorophenyl)-2-[(3,5-dimethylphenyl)carbamothioylamino]ethyl]-dimethylazanium

[(1R)-1-(2-chloro-6-fluorophenyl)-2-[(3,5-dimethylphenyl)carbamothioylamino]ethyl]-dimethylazanium (PubChem CID 8656810) 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-[(3,5-dimethylphenyl)carbamothioylamino]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-1-(2-chloro-6-fluorophenyl)-2-[(3,5-dimethylphenyl)carbamothioylamino]ethyl]-dimethylazanium
PubChem CID8656810
Molecular FormulaC19H24ClFN3S+
Molecular Weight380.94 g/mol
Exact Mass380.14
IUPAC Name[(1R)-1-(2-chloro-6-fluorophenyl)-2-[(3,5-dimethylphenyl)carbamothioylamino]ethyl]-dimethylazanium
SMILESCc1cc(C)cc(NC(=S)NC[C@@H](c2c(F)cccc2Cl)[NH+](C)C)c1
InChIInChI=1S/C19H23ClFN3S/c1-12-8-13(2)10-14(9-12)23-19(25)22-11-17(24(3)4)18-15(20)6-5-7-16(18)21/h5-10,17H,11H2,1-4H3,(H2,22,23,25)/p+1/t17-/m0/s1
InChIKeyPLDYXJUJAWSHDU-KRWDZBQOSA-O
XLogP3.27
TPSA28.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.94
LogP ≤ 53.27
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)-1-(2-chloro-6-fluorophenyl)-2-[(4-ethylphenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8656817
1-[(2S)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(3,5-dimethylphenyl)thiourea
CID 8656813
[(1R)-1-(2-chloro-6-fluorophenyl)-2-(2-phenylethylcarbamothioylamino)ethyl]-dimethylazanium
CID 8696561
[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(2-chlorophenyl)ethyl]-dimethylazanium
CID 8727723
[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-phenylethyl]-dimethylazanium
CID 8742807
[(1S)-2-[(3,5-dimethylphenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 8654993
[(1R)-1-(2-chlorophenyl)-2-[(4-chlorophenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8727628
1-(3-chloro-2-fluorophenyl)-3-(3,5-dimethylphenyl)thiourea
CID 53365078
[(1R)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 8677635
[(1S)-1-(2-chlorophenyl)-2-[(2,3-dimethylphenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8658749
[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium
CID 8771402
[(2R)-1-[(3-chloro-4-fluorophenyl)carbamothioylamino]-3-phenylpropan-2-yl]-dimethylazanium
CID 8678722

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chloro-6-fluorophenyl)-2-[(3,5-dimethylphenyl)carbamothioylamino]ethyl]-dimethylazanium?
The IUPAC name of [(1R)-1-(2-chloro-6-fluorophenyl)-2-[(3,5-dimethylphenyl)carbamothioylamino]ethyl]-dimethylazanium (CID 8656810) is [(1R)-1-(2-chloro-6-fluorophenyl)-2-[(3,5-dimethylphenyl)carbamothioylamino]ethyl]-dimethylazanium.
What is the SMILES notation for [(1R)-1-(2-chloro-6-fluorophenyl)-2-[(3,5-dimethylphenyl)carbamothioylamino]ethyl]-dimethylazanium?
The canonical SMILES for [(1R)-1-(2-chloro-6-fluorophenyl)-2-[(3,5-dimethylphenyl)carbamothioylamino]ethyl]-dimethylazanium is Cc1cc(C)cc(NC(=S)NC[C@@H](c2c(F)cccc2Cl)[NH+](C)C)c1.
What is the InChIKey of [(1R)-1-(2-chloro-6-fluorophenyl)-2-[(3,5-dimethylphenyl)carbamothioylamino]ethyl]-dimethylazanium?
The InChIKey is PLDYXJUJAWSHDU-KRWDZBQOSA-O. The full InChI is InChI=1S/C19H23ClFN3S/c1-12-8-13(2)10-14(9-12)23-19(25)22-11-17(24(3)4)18-15(20)6-5-7-16(18)21/h5-10,17H,11H2,1-4H3,(H2,22,23,25)/p+1/t17-/m0/s1.
What are the key properties of [(1R)-1-(2-chloro-6-fluorophenyl)-2-[(3,5-dimethylphenyl)carbamothioylamino]ethyl]-dimethylazanium?
[(1R)-1-(2-chloro-6-fluorophenyl)-2-[(3,5-dimethylphenyl)carbamothioylamino]ethyl]-dimethylazanium has a molecular weight of 380.94 g/mol, XLogP of 3.27, 5 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-[(3,5-dimethylphenyl)carbamothioylamino]ethyl]-dimethylazanium is sourced from PubChem (CID 8656810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).