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

C18H22ClFN3OS+ — CID 8771402

IUPAC[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium
SMILESCOc1ccc([C@@H](CNC(=S)Nc2ccc(F)c(Cl)c2)[NH+](C)C)cc1
InChIInChI=1S/C18H21ClFN3OS/c1-23(2)17(12-4-7-14(24-3)8-5-12)11-21-18(25)22-13-6-9-16(20)15(19)10-13/h4-10,17H,11H2,1-3H3,(H2,21,22,25)/p+1/t17-/m1/s1
InChIKeyYVZBFDVUTGZUJL-QGZVFWFLSA-O
MW382.91 g/mol
LogP2.66
Rot. Bonds6

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

[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium (PubChem CID 8771402) has the molecular formula C18H22ClFN3OS+ and a molecular weight of 382.91 g/mol. Its IUPAC name is [(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium
PubChem CID8771402
Molecular FormulaC18H22ClFN3OS+
Molecular Weight382.91 g/mol
Exact Mass382.12
IUPAC Name[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium
SMILESCOc1ccc([C@@H](CNC(=S)Nc2ccc(F)c(Cl)c2)[NH+](C)C)cc1
InChIInChI=1S/C18H21ClFN3OS/c1-23(2)17(12-4-7-14(24-3)8-5-12)11-21-18(25)22-13-6-9-16(20)15(19)10-13/h4-10,17H,11H2,1-3H3,(H2,21,22,25)/p+1/t17-/m1/s1
InChIKeyYVZBFDVUTGZUJL-QGZVFWFLSA-O
XLogP2.66
TPSA37.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.91
LogP ≤ 52.66
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-chloro-4-fluorophenyl)carbamothioylamino]-1-phenylethyl]-dimethylazanium
CID 8742807
[(1R)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 8677635
[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(2-chlorophenyl)ethyl]-dimethylazanium
CID 8727723
1-(3-chloro-4-fluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
CID 42645364
[(1R)-1-(3-methoxyphenyl)-2-[(4-propan-2-ylphenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8656279
[(2R)-1-[(3-chloro-4-fluorophenyl)carbamothioylamino]-3-phenylpropan-2-yl]-dimethylazanium
CID 8678722
1-(3-chloro-4-fluorophenyl)-3-[2-(dimethylamino)-2-(4-ethoxyphenyl)ethyl]thiourea
CID 21008720
[(1S)-2-(benzylcarbamothioylamino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium
CID 8771351
1-(3-chloro-4-fluorophenyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 972689
[(1S)-2-[(2,4-dichlorobenzoyl)amino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium
CID 8008987
[(1S)-2-[(3-chloro-4-methylphenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 8677642
1-(3-chloro-4-fluorophenyl)-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]thiourea
CID 9283837

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium?
The IUPAC name of [(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium (CID 8771402) is [(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium?
The canonical SMILES for [(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium is COc1ccc([C@@H](CNC(=S)Nc2ccc(F)c(Cl)c2)[NH+](C)C)cc1.
What is the InChIKey of [(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium?
The InChIKey is YVZBFDVUTGZUJL-QGZVFWFLSA-O. The full InChI is InChI=1S/C18H21ClFN3OS/c1-23(2)17(12-4-7-14(24-3)8-5-12)11-21-18(25)22-13-6-9-16(20)15(19)10-13/h4-10,17H,11H2,1-3H3,(H2,21,22,25)/p+1/t17-/m1/s1.
What are the key properties of [(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium?
[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium has a molecular weight of 382.91 g/mol, XLogP of 2.66, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium is sourced from PubChem (CID 8771402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).