[(1S)-1-(2-chloro-6-fluorophenyl)-2-[(4-ethylphenyl)carbamothioylamino]ethyl]-dimethylazanium

C19H24ClFN3S+ — CID 8656817

IUPAC[(1S)-1-(2-chloro-6-fluorophenyl)-2-[(4-ethylphenyl)carbamothioylamino]ethyl]-dimethylazanium
SMILESCCc1ccc(NC(=S)NC[C@H](c2c(F)cccc2Cl)[NH+](C)C)cc1
InChIInChI=1S/C19H23ClFN3S/c1-4-13-8-10-14(11-9-13)23-19(25)22-12-17(24(2)3)18-15(20)6-5-7-16(18)21/h5-11,17H,4,12H2,1-3H3,(H2,22,23,25)/p+1/t17-/m1/s1
InChIKeyWPWXYOVCZDGJAW-QGZVFWFLSA-O
MW380.94 g/mol
LogP3.21
Rot. Bonds6

About [(1S)-1-(2-chloro-6-fluorophenyl)-2-[(4-ethylphenyl)carbamothioylamino]ethyl]-dimethylazanium

[(1S)-1-(2-chloro-6-fluorophenyl)-2-[(4-ethylphenyl)carbamothioylamino]ethyl]-dimethylazanium (PubChem CID 8656817) has the molecular formula C19H24ClFN3S+ and a molecular weight of 380.94 g/mol. Its IUPAC name is [(1S)-1-(2-chloro-6-fluorophenyl)-2-[(4-ethylphenyl)carbamothioylamino]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-1-(2-chloro-6-fluorophenyl)-2-[(4-ethylphenyl)carbamothioylamino]ethyl]-dimethylazanium
PubChem CID8656817
Molecular FormulaC19H24ClFN3S+
Molecular Weight380.94 g/mol
Exact Mass380.14
IUPAC Name[(1S)-1-(2-chloro-6-fluorophenyl)-2-[(4-ethylphenyl)carbamothioylamino]ethyl]-dimethylazanium
SMILESCCc1ccc(NC(=S)NC[C@H](c2c(F)cccc2Cl)[NH+](C)C)cc1
InChIInChI=1S/C19H23ClFN3S/c1-4-13-8-10-14(11-9-13)23-19(25)22-12-17(24(2)3)18-15(20)6-5-7-16(18)21/h5-11,17H,4,12H2,1-3H3,(H2,22,23,25)/p+1/t17-/m1/s1
InChIKeyWPWXYOVCZDGJAW-QGZVFWFLSA-O
XLogP3.21
TPSA28.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.94
LogP ≤ 53.21
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
[(1R)-1-(2-chlorophenyl)-2-[(4-chlorophenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8727628
[(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)-1-(2-chlorophenyl)-2-[(4-ethoxyphenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8658731
[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-phenylethyl]-dimethylazanium
CID 8742807
[(1R)-2-[[4-(difluoromethylsulfanyl)phenyl]carbamothioylamino]-1-(4-ethylphenyl)ethyl]-dimethylazanium
CID 8656423
1-[(2S)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(3,5-dimethylphenyl)thiourea
CID 8656813
[(2R)-1-[(3-chloro-4-fluorophenyl)carbamothioylamino]-3-phenylpropan-2-yl]-dimethylazanium
CID 8678722
[(1R)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 8677635
1-[(2R)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(4-nitrophenyl)thiourea
CID 8656820
1-(4-ethylphenyl)-3-[(2R)-2-hydroxypropyl]thiourea
CID 8615053

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2-chloro-6-fluorophenyl)-2-[(4-ethylphenyl)carbamothioylamino]ethyl]-dimethylazanium?
The IUPAC name of [(1S)-1-(2-chloro-6-fluorophenyl)-2-[(4-ethylphenyl)carbamothioylamino]ethyl]-dimethylazanium (CID 8656817) is [(1S)-1-(2-chloro-6-fluorophenyl)-2-[(4-ethylphenyl)carbamothioylamino]ethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-1-(2-chloro-6-fluorophenyl)-2-[(4-ethylphenyl)carbamothioylamino]ethyl]-dimethylazanium?
The canonical SMILES for [(1S)-1-(2-chloro-6-fluorophenyl)-2-[(4-ethylphenyl)carbamothioylamino]ethyl]-dimethylazanium is CCc1ccc(NC(=S)NC[C@H](c2c(F)cccc2Cl)[NH+](C)C)cc1.
What is the InChIKey of [(1S)-1-(2-chloro-6-fluorophenyl)-2-[(4-ethylphenyl)carbamothioylamino]ethyl]-dimethylazanium?
The InChIKey is WPWXYOVCZDGJAW-QGZVFWFLSA-O. The full InChI is InChI=1S/C19H23ClFN3S/c1-4-13-8-10-14(11-9-13)23-19(25)22-12-17(24(2)3)18-15(20)6-5-7-16(18)21/h5-11,17H,4,12H2,1-3H3,(H2,22,23,25)/p+1/t17-/m1/s1.
What are the key properties of [(1S)-1-(2-chloro-6-fluorophenyl)-2-[(4-ethylphenyl)carbamothioylamino]ethyl]-dimethylazanium?
[(1S)-1-(2-chloro-6-fluorophenyl)-2-[(4-ethylphenyl)carbamothioylamino]ethyl]-dimethylazanium has a molecular weight of 380.94 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2-chloro-6-fluorophenyl)-2-[(4-ethylphenyl)carbamothioylamino]ethyl]-dimethylazanium is sourced from PubChem (CID 8656817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).