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

C17H19Cl2FN3S+ — CID 8727723

IUPAC[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(2-chlorophenyl)ethyl]-dimethylazanium
SMILESC[NH+](C)[C@H](CNC(=S)Nc1ccc(F)c(Cl)c1)c1ccccc1Cl
InChIInChI=1S/C17H18Cl2FN3S/c1-23(2)16(12-5-3-4-6-13(12)18)10-21-17(24)22-11-7-8-15(20)14(19)9-11/h3-9,16H,10H2,1-2H3,(H2,21,22,24)/p+1/t16-/m1/s1
InChIKeyZUTIRTQJOGFYGM-MRXNPFEDSA-O
MW387.33 g/mol
LogP3.30
Rot. Bonds5

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

[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(2-chlorophenyl)ethyl]-dimethylazanium (PubChem CID 8727723) has the molecular formula C17H19Cl2FN3S+ and a molecular weight of 387.33 g/mol. Its IUPAC name is [(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(2-chlorophenyl)ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(2-chlorophenyl)ethyl]-dimethylazanium
PubChem CID8727723
Molecular FormulaC17H19Cl2FN3S+
Molecular Weight387.33 g/mol
Exact Mass386.07
IUPAC Name[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(2-chlorophenyl)ethyl]-dimethylazanium
SMILESC[NH+](C)[C@H](CNC(=S)Nc1ccc(F)c(Cl)c1)c1ccccc1Cl
InChIInChI=1S/C17H18Cl2FN3S/c1-23(2)16(12-5-3-4-6-13(12)18)10-21-17(24)22-11-7-8-15(20)14(19)9-11/h3-9,16H,10H2,1-2H3,(H2,21,22,24)/p+1/t16-/m1/s1
InChIKeyZUTIRTQJOGFYGM-MRXNPFEDSA-O
XLogP3.30
TPSA28.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.33
LogP ≤ 53.30
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-phenylethyl]-dimethylazanium
CID 8742807
[(1R)-1-(2-chlorophenyl)-2-[(4-chlorophenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8727628
[(1R)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 8677635
[(2R)-1-[(3-chloro-4-fluorophenyl)carbamothioylamino]-3-phenylpropan-2-yl]-dimethylazanium
CID 8678722
[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium
CID 8771402
[(1S)-1-(2-chlorophenyl)-2-[(4-ethoxyphenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8658731
[(1S)-2-[(3-chloro-4-methylphenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 8677642
[(1S)-1-(2-chloro-6-fluorophenyl)-2-[(4-ethylphenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8656817
[(1R)-1-(2-chloro-6-fluorophenyl)-2-[(3,5-dimethylphenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8656810
[(1S)-1-(2-chlorophenyl)-2-[(2,3-dimethylphenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8658749
1-(3-chloro-4-fluorophenyl)-3-propylthiourea
CID 8618876
[(1R)-2-[(2,4-dichlorophenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 8024713

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(2-chlorophenyl)ethyl]-dimethylazanium?
The IUPAC name of [(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(2-chlorophenyl)ethyl]-dimethylazanium (CID 8727723) is [(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(2-chlorophenyl)ethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(2-chlorophenyl)ethyl]-dimethylazanium?
The canonical SMILES for [(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(2-chlorophenyl)ethyl]-dimethylazanium is C[NH+](C)[C@H](CNC(=S)Nc1ccc(F)c(Cl)c1)c1ccccc1Cl.
What is the InChIKey of [(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(2-chlorophenyl)ethyl]-dimethylazanium?
The InChIKey is ZUTIRTQJOGFYGM-MRXNPFEDSA-O. The full InChI is InChI=1S/C17H18Cl2FN3S/c1-23(2)16(12-5-3-4-6-13(12)18)10-21-17(24)22-11-7-8-15(20)14(19)9-11/h3-9,16H,10H2,1-2H3,(H2,21,22,24)/p+1/t16-/m1/s1.
What are the key properties of [(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(2-chlorophenyl)ethyl]-dimethylazanium?
[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(2-chlorophenyl)ethyl]-dimethylazanium has a molecular weight of 387.33 g/mol, XLogP of 3.30, 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-(2-chlorophenyl)ethyl]-dimethylazanium is sourced from PubChem (CID 8727723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).