[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-phenylethyl]-dimethylazanium

C17H20ClFN3S+ — CID 8742807

IUPAC[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-phenylethyl]-dimethylazanium
SMILESC[NH+](C)[C@H](CNC(=S)Nc1ccc(F)c(Cl)c1)c1ccccc1
InChIInChI=1S/C17H19ClFN3S/c1-22(2)16(12-6-4-3-5-7-12)11-20-17(23)21-13-8-9-15(19)14(18)10-13/h3-10,16H,11H2,1-2H3,(H2,20,21,23)/p+1/t16-/m1/s1
InChIKeyMASGOVICBCENKJ-MRXNPFEDSA-O
MW352.89 g/mol
LogP2.65
Rot. Bonds5

About [(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-phenylethyl]-dimethylazanium

[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-phenylethyl]-dimethylazanium (PubChem CID 8742807) has the molecular formula C17H20ClFN3S+ and a molecular weight of 352.89 g/mol. Its IUPAC name is [(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-phenylethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-phenylethyl]-dimethylazanium
PubChem CID8742807
Molecular FormulaC17H20ClFN3S+
Molecular Weight352.89 g/mol
Exact Mass352.10
IUPAC Name[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-phenylethyl]-dimethylazanium
SMILESC[NH+](C)[C@H](CNC(=S)Nc1ccc(F)c(Cl)c1)c1ccccc1
InChIInChI=1S/C17H19ClFN3S/c1-22(2)16(12-6-4-3-5-7-12)11-20-17(23)21-13-8-9-15(19)14(18)10-13/h3-10,16H,11H2,1-2H3,(H2,20,21,23)/p+1/t16-/m1/s1
InChIKeyMASGOVICBCENKJ-MRXNPFEDSA-O
XLogP2.65
TPSA28.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.89
LogP ≤ 52.65
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)-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
[(1R)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 8677635
[(1R)-1-(2-chlorophenyl)-2-[(4-chlorophenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8727628
dimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-phenylethyl]azanium
CID 8659697
[(1R)-1-(2-chloro-6-fluorophenyl)-2-[(3,5-dimethylphenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8656810
[(1S)-2-[(3-chloro-4-methylphenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 8677642
1-(3-chloro-4-fluorophenyl)-3-propylthiourea
CID 8618876
[(1R)-2-(ethylcarbamothioylamino)-1-phenylethyl]-dimethylazanium
CID 8014260
[(1S)-1-(2-chloro-6-fluorophenyl)-2-[(4-ethylphenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8656817
1-(3-chloro-4-fluorophenyl)-3-[(2-fluorophenyl)methyl]thiourea
CID 8749644

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-phenylethyl]-dimethylazanium?
The IUPAC name of [(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-phenylethyl]-dimethylazanium (CID 8742807) is [(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-phenylethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-phenylethyl]-dimethylazanium?
The canonical SMILES for [(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-phenylethyl]-dimethylazanium is C[NH+](C)[C@H](CNC(=S)Nc1ccc(F)c(Cl)c1)c1ccccc1.
What is the InChIKey of [(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-phenylethyl]-dimethylazanium?
The InChIKey is MASGOVICBCENKJ-MRXNPFEDSA-O. The full InChI is InChI=1S/C17H19ClFN3S/c1-22(2)16(12-6-4-3-5-7-12)11-20-17(23)21-13-8-9-15(19)14(18)10-13/h3-10,16H,11H2,1-2H3,(H2,20,21,23)/p+1/t16-/m1/s1.
What are the key properties of [(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-phenylethyl]-dimethylazanium?
[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-phenylethyl]-dimethylazanium has a molecular weight of 352.89 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-phenylethyl]-dimethylazanium is sourced from PubChem (CID 8742807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).