[(1S)-1-(2-chlorophenyl)-2-[(4-ethoxyphenyl)carbamothioylamino]ethyl]-dimethylazanium

C19H25ClN3OS+ — CID 8658731

IUPAC[(1S)-1-(2-chlorophenyl)-2-[(4-ethoxyphenyl)carbamothioylamino]ethyl]-dimethylazanium
SMILESCCOc1ccc(NC(=S)NC[C@H](c2ccccc2Cl)[NH+](C)C)cc1
InChIInChI=1S/C19H24ClN3OS/c1-4-24-15-11-9-14(10-12-15)22-19(25)21-13-18(23(2)3)16-7-5-6-8-17(16)20/h5-12,18H,4,13H2,1-3H3,(H2,21,22,25)/p+1/t18-/m1/s1
InChIKeyUCYIEKZMMMEGPI-GOSISDBHSA-O
MW378.95 g/mol
LogP2.91
Rot. Bonds7

About [(1S)-1-(2-chlorophenyl)-2-[(4-ethoxyphenyl)carbamothioylamino]ethyl]-dimethylazanium

[(1S)-1-(2-chlorophenyl)-2-[(4-ethoxyphenyl)carbamothioylamino]ethyl]-dimethylazanium (PubChem CID 8658731) has the molecular formula C19H25ClN3OS+ and a molecular weight of 378.95 g/mol. Its IUPAC name is [(1S)-1-(2-chlorophenyl)-2-[(4-ethoxyphenyl)carbamothioylamino]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-1-(2-chlorophenyl)-2-[(4-ethoxyphenyl)carbamothioylamino]ethyl]-dimethylazanium
PubChem CID8658731
Molecular FormulaC19H25ClN3OS+
Molecular Weight378.95 g/mol
Exact Mass378.14
IUPAC Name[(1S)-1-(2-chlorophenyl)-2-[(4-ethoxyphenyl)carbamothioylamino]ethyl]-dimethylazanium
SMILESCCOc1ccc(NC(=S)NC[C@H](c2ccccc2Cl)[NH+](C)C)cc1
InChIInChI=1S/C19H24ClN3OS/c1-4-24-15-11-9-14(10-12-15)22-19(25)21-13-18(23(2)3)16-7-5-6-8-17(16)20/h5-12,18H,4,13H2,1-3H3,(H2,21,22,25)/p+1/t18-/m1/s1
InChIKeyUCYIEKZMMMEGPI-GOSISDBHSA-O
XLogP2.91
TPSA37.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.95
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1S)-1-(2-chlorophenyl)-2-[(4-ethoxyphenyl)carbamothioylamino]ethyl]-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R)-1-(2-chlorophenyl)-2-[(4-chlorophenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8727628
1-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-(4-ethoxyphenyl)thiourea
CID 8658729
[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(2-chlorophenyl)ethyl]-dimethylazanium
CID 8727723
1-(4-ethoxyphenyl)-3-[(2R)-2-hydroxypropyl]thiourea
CID 8615001
[(1S)-1-(2-chlorophenyl)-2-[(2,3-dimethylphenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8658749
[(1S)-1-(2-chloro-6-fluorophenyl)-2-[(4-ethylphenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8656817
1-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-(4-ethoxyphenyl)thiourea
CID 7943967
[(1R)-1-(2-methoxyphenyl)-2-[(4-methylphenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8654931
[(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
2-[(4-ethoxyphenyl)carbamothioylamino]ethyl-dimethylazanium
CID 7470108
1,3-bis(4-ethoxyphenyl)thiourea;dysprosium
CID 88592955

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2-chlorophenyl)-2-[(4-ethoxyphenyl)carbamothioylamino]ethyl]-dimethylazanium?
The IUPAC name of [(1S)-1-(2-chlorophenyl)-2-[(4-ethoxyphenyl)carbamothioylamino]ethyl]-dimethylazanium (CID 8658731) is [(1S)-1-(2-chlorophenyl)-2-[(4-ethoxyphenyl)carbamothioylamino]ethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-1-(2-chlorophenyl)-2-[(4-ethoxyphenyl)carbamothioylamino]ethyl]-dimethylazanium?
The canonical SMILES for [(1S)-1-(2-chlorophenyl)-2-[(4-ethoxyphenyl)carbamothioylamino]ethyl]-dimethylazanium is CCOc1ccc(NC(=S)NC[C@H](c2ccccc2Cl)[NH+](C)C)cc1.
What is the InChIKey of [(1S)-1-(2-chlorophenyl)-2-[(4-ethoxyphenyl)carbamothioylamino]ethyl]-dimethylazanium?
The InChIKey is UCYIEKZMMMEGPI-GOSISDBHSA-O. The full InChI is InChI=1S/C19H24ClN3OS/c1-4-24-15-11-9-14(10-12-15)22-19(25)21-13-18(23(2)3)16-7-5-6-8-17(16)20/h5-12,18H,4,13H2,1-3H3,(H2,21,22,25)/p+1/t18-/m1/s1.
What are the key properties of [(1S)-1-(2-chlorophenyl)-2-[(4-ethoxyphenyl)carbamothioylamino]ethyl]-dimethylazanium?
[(1S)-1-(2-chlorophenyl)-2-[(4-ethoxyphenyl)carbamothioylamino]ethyl]-dimethylazanium has a molecular weight of 378.95 g/mol, XLogP of 2.91, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2-chlorophenyl)-2-[(4-ethoxyphenyl)carbamothioylamino]ethyl]-dimethylazanium is sourced from PubChem (CID 8658731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).