[(1S)-2-(benzylcarbamothioylamino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium

C19H26N3OS+ — CID 8771351

IUPAC[(1S)-2-(benzylcarbamothioylamino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium
SMILESCOc1ccc([C@@H](CNC(=S)NCc2ccccc2)[NH+](C)C)cc1
InChIInChI=1S/C19H25N3OS/c1-22(2)18(16-9-11-17(23-3)12-10-16)14-21-19(24)20-13-15-7-5-4-6-8-15/h4-12,18H,13-14H2,1-3H3,(H2,20,21,24)/p+1/t18-/m1/s1
InChIKeyZAKSYBHVCOQCGV-GOSISDBHSA-O
MW344.50 g/mol
LogP1.55
Rot. Bonds7

About [(1S)-2-(benzylcarbamothioylamino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium

[(1S)-2-(benzylcarbamothioylamino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium (PubChem CID 8771351) has the molecular formula C19H26N3OS+ and a molecular weight of 344.50 g/mol. Its IUPAC name is [(1S)-2-(benzylcarbamothioylamino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-2-(benzylcarbamothioylamino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium
PubChem CID8771351
Molecular FormulaC19H26N3OS+
Molecular Weight344.50 g/mol
Exact Mass344.18
IUPAC Name[(1S)-2-(benzylcarbamothioylamino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium
SMILESCOc1ccc([C@@H](CNC(=S)NCc2ccccc2)[NH+](C)C)cc1
InChIInChI=1S/C19H25N3OS/c1-22(2)18(16-9-11-17(23-3)12-10-16)14-21-19(24)20-13-15-7-5-4-6-8-15/h4-12,18H,13-14H2,1-3H3,(H2,20,21,24)/p+1/t18-/m1/s1
InChIKeyZAKSYBHVCOQCGV-GOSISDBHSA-O
XLogP1.55
TPSA37.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(1R)-2-benzamido-1-(4-methoxyphenyl)ethyl]-dimethylazanium
CID 2439282
[(1S)-2-benzamido-1-(4-methoxyphenyl)ethyl]-dimethylazanium
CID 2439285
1-[(4-methoxyphenyl)methyl]-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077065
[(1R)-2-(ethylcarbamothioylamino)-1-phenylethyl]-dimethylazanium
CID 8014260
1-benzhydryl-3-[(4-methoxyphenyl)methyl]thiourea
CID 8618623
[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium
CID 8771402
1-benzyl-3-(2-phenylpropyl)thiourea
CID 84823017
1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-phenylethyl)thiourea
CID 8771362
1-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8766523
N-(benzylcarbamothioyl)-4-methoxybenzamide
CID 920618
[(1R)-1-(3-methoxyphenyl)-2-[(4-propan-2-ylphenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8656279
N-benzyl-2-(4-methoxyphenyl)propanamide
CID 102432443

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(benzylcarbamothioylamino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium?
The IUPAC name of [(1S)-2-(benzylcarbamothioylamino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium (CID 8771351) is [(1S)-2-(benzylcarbamothioylamino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-2-(benzylcarbamothioylamino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium?
The canonical SMILES for [(1S)-2-(benzylcarbamothioylamino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium is COc1ccc([C@@H](CNC(=S)NCc2ccccc2)[NH+](C)C)cc1.
What is the InChIKey of [(1S)-2-(benzylcarbamothioylamino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium?
The InChIKey is ZAKSYBHVCOQCGV-GOSISDBHSA-O. The full InChI is InChI=1S/C19H25N3OS/c1-22(2)18(16-9-11-17(23-3)12-10-16)14-21-19(24)20-13-15-7-5-4-6-8-15/h4-12,18H,13-14H2,1-3H3,(H2,20,21,24)/p+1/t18-/m1/s1.
What are the key properties of [(1S)-2-(benzylcarbamothioylamino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium?
[(1S)-2-(benzylcarbamothioylamino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium has a molecular weight of 344.50 g/mol, XLogP of 1.55, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(benzylcarbamothioylamino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium is sourced from PubChem (CID 8771351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).