[(1R)-1-(2-methoxyphenyl)-2-[(4-methylphenyl)carbamothioylamino]ethyl]-dimethylazanium

C19H26N3OS+ — CID 8654931

IUPAC[(1R)-1-(2-methoxyphenyl)-2-[(4-methylphenyl)carbamothioylamino]ethyl]-dimethylazanium
SMILESCOc1ccccc1[C@H](CNC(=S)Nc1ccc(C)cc1)[NH+](C)C
InChIInChI=1S/C19H25N3OS/c1-14-9-11-15(12-10-14)21-19(24)20-13-17(22(2)3)16-7-5-6-8-18(16)23-4/h5-12,17H,13H2,1-4H3,(H2,20,21,24)/p+1/t17-/m0/s1
InChIKeyWHYASEPXAXLKFM-KRWDZBQOSA-O
MW344.50 g/mol
LogP2.18
Rot. Bonds6

About [(1R)-1-(2-methoxyphenyl)-2-[(4-methylphenyl)carbamothioylamino]ethyl]-dimethylazanium

[(1R)-1-(2-methoxyphenyl)-2-[(4-methylphenyl)carbamothioylamino]ethyl]-dimethylazanium (PubChem CID 8654931) has the molecular formula C19H26N3OS+ and a molecular weight of 344.50 g/mol. Its IUPAC name is [(1R)-1-(2-methoxyphenyl)-2-[(4-methylphenyl)carbamothioylamino]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-1-(2-methoxyphenyl)-2-[(4-methylphenyl)carbamothioylamino]ethyl]-dimethylazanium
PubChem CID8654931
Molecular FormulaC19H26N3OS+
Molecular Weight344.50 g/mol
Exact Mass344.18
IUPAC Name[(1R)-1-(2-methoxyphenyl)-2-[(4-methylphenyl)carbamothioylamino]ethyl]-dimethylazanium
SMILESCOc1ccccc1[C@H](CNC(=S)Nc1ccc(C)cc1)[NH+](C)C
InChIInChI=1S/C19H25N3OS/c1-14-9-11-15(12-10-14)21-19(24)20-13-17(22(2)3)16-7-5-6-8-18(16)23-4/h5-12,17H,13H2,1-4H3,(H2,20,21,24)/p+1/t17-/m0/s1
InChIKeyWHYASEPXAXLKFM-KRWDZBQOSA-O
XLogP2.18
TPSA37.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.18
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

[(1S)-2-[(3,5-dimethylphenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 8654993
[(1S)-2-[(3-chloro-4-methylphenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 8677642
[(1R)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 8677635
[(1R)-2-[(2,6-diethylphenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 8655016
[(1R)-2-[(2,4-dichlorophenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 8024713
1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)thiourea
CID 3836543
[(1R)-1-(2-chlorophenyl)-2-[(4-chlorophenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8727628
[(1S)-1-(2-chlorophenyl)-2-[(4-ethoxyphenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8658731
1-(2,2-dimethoxyethyl)-3-(4-methylphenyl)thiourea
CID 881834
1-[1-(2-methoxyphenoxy)propan-2-yl]-3-(4-methylphenyl)thiourea
CID 133217120
1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-(4-methylphenyl)thiourea
CID 100751024
1-[(2S)-2-benzylbutyl]-3-(4-methylphenyl)thiourea
CID 100704084

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-methoxyphenyl)-2-[(4-methylphenyl)carbamothioylamino]ethyl]-dimethylazanium?
The IUPAC name of [(1R)-1-(2-methoxyphenyl)-2-[(4-methylphenyl)carbamothioylamino]ethyl]-dimethylazanium (CID 8654931) is [(1R)-1-(2-methoxyphenyl)-2-[(4-methylphenyl)carbamothioylamino]ethyl]-dimethylazanium.
What is the SMILES notation for [(1R)-1-(2-methoxyphenyl)-2-[(4-methylphenyl)carbamothioylamino]ethyl]-dimethylazanium?
The canonical SMILES for [(1R)-1-(2-methoxyphenyl)-2-[(4-methylphenyl)carbamothioylamino]ethyl]-dimethylazanium is COc1ccccc1[C@H](CNC(=S)Nc1ccc(C)cc1)[NH+](C)C.
What is the InChIKey of [(1R)-1-(2-methoxyphenyl)-2-[(4-methylphenyl)carbamothioylamino]ethyl]-dimethylazanium?
The InChIKey is WHYASEPXAXLKFM-KRWDZBQOSA-O. The full InChI is InChI=1S/C19H25N3OS/c1-14-9-11-15(12-10-14)21-19(24)20-13-17(22(2)3)16-7-5-6-8-18(16)23-4/h5-12,17H,13H2,1-4H3,(H2,20,21,24)/p+1/t17-/m0/s1.
What are the key properties of [(1R)-1-(2-methoxyphenyl)-2-[(4-methylphenyl)carbamothioylamino]ethyl]-dimethylazanium?
[(1R)-1-(2-methoxyphenyl)-2-[(4-methylphenyl)carbamothioylamino]ethyl]-dimethylazanium has a molecular weight of 344.50 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-methoxyphenyl)-2-[(4-methylphenyl)carbamothioylamino]ethyl]-dimethylazanium is sourced from PubChem (CID 8654931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).