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

C18H22Cl2N3OS+ — CID 8024713

IUPAC[(1R)-2-[(2,4-dichlorophenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
SMILESCOc1ccccc1[C@H](CNC(=S)Nc1ccc(Cl)cc1Cl)[NH+](C)C
InChIInChI=1S/C18H21Cl2N3OS/c1-23(2)16(13-6-4-5-7-17(13)24-3)11-21-18(25)22-15-9-8-12(19)10-14(15)20/h4-10,16H,11H2,1-3H3,(H2,21,22,25)/p+1/t16-/m0/s1
InChIKeyMELBTYIIJRBKQW-INIZCTEOSA-O
MW399.37 g/mol
LogP3.17
Rot. Bonds6

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

[(1R)-2-[(2,4-dichlorophenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium (PubChem CID 8024713) has the molecular formula C18H22Cl2N3OS+ and a molecular weight of 399.37 g/mol. Its IUPAC name is [(1R)-2-[(2,4-dichlorophenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-2-[(2,4-dichlorophenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
PubChem CID8024713
Molecular FormulaC18H22Cl2N3OS+
Molecular Weight399.37 g/mol
Exact Mass398.09
IUPAC Name[(1R)-2-[(2,4-dichlorophenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
SMILESCOc1ccccc1[C@H](CNC(=S)Nc1ccc(Cl)cc1Cl)[NH+](C)C
InChIInChI=1S/C18H21Cl2N3OS/c1-23(2)16(13-6-4-5-7-17(13)24-3)11-21-18(25)22-15-9-8-12(19)10-14(15)20/h4-10,16H,11H2,1-3H3,(H2,21,22,25)/p+1/t16-/m0/s1
InChIKeyMELBTYIIJRBKQW-INIZCTEOSA-O
XLogP3.17
TPSA37.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 53.17
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-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 8677635
[(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)-1-(2-methoxyphenyl)-2-[(4-methylphenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8654931
[(1R)-1-(2-chlorophenyl)-2-[(4-chlorophenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8727628
1-(2-chlorophenyl)-3-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]thiourea
CID 8677582
[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(2-chlorophenyl)ethyl]-dimethylazanium
CID 8727723
2,4-dichloro-N-[1-(2-methoxyphenyl)ethyl]aniline
CID 43103375
[(1S)-1-(2-chlorophenyl)-2-[(2,3-dimethylphenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8658749
1-(2,4-dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)thiourea
CID 19629930
1-(2,4-dichlorophenyl)-3-propylthiourea
CID 2281624
1-(2,4-dichlorophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 2454898

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(2,4-dichlorophenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium?
The IUPAC name of [(1R)-2-[(2,4-dichlorophenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium (CID 8024713) is [(1R)-2-[(2,4-dichlorophenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium.
What is the SMILES notation for [(1R)-2-[(2,4-dichlorophenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium?
The canonical SMILES for [(1R)-2-[(2,4-dichlorophenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium is COc1ccccc1[C@H](CNC(=S)Nc1ccc(Cl)cc1Cl)[NH+](C)C.
What is the InChIKey of [(1R)-2-[(2,4-dichlorophenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium?
The InChIKey is MELBTYIIJRBKQW-INIZCTEOSA-O. The full InChI is InChI=1S/C18H21Cl2N3OS/c1-23(2)16(13-6-4-5-7-17(13)24-3)11-21-18(25)22-15-9-8-12(19)10-14(15)20/h4-10,16H,11H2,1-3H3,(H2,21,22,25)/p+1/t16-/m0/s1.
What are the key properties of [(1R)-2-[(2,4-dichlorophenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium?
[(1R)-2-[(2,4-dichlorophenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium has a molecular weight of 399.37 g/mol, XLogP of 3.17, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[(2,4-dichlorophenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium is sourced from PubChem (CID 8024713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).