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

C18H22ClFN3OS+ — CID 8677635

IUPAC[(1R)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
SMILESCOc1ccccc1[C@H](CNC(=S)Nc1ccc(F)c(Cl)c1)[NH+](C)C
InChIInChI=1S/C18H21ClFN3OS/c1-23(2)16(13-6-4-5-7-17(13)24-3)11-21-18(25)22-12-8-9-15(20)14(19)10-12/h4-10,16H,11H2,1-3H3,(H2,21,22,25)/p+1/t16-/m0/s1
InChIKeyDLASHWHXKDECOC-INIZCTEOSA-O
MW382.91 g/mol
LogP2.66
Rot. Bonds6

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

[(1R)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium (PubChem CID 8677635) has the molecular formula C18H22ClFN3OS+ and a molecular weight of 382.91 g/mol. Its IUPAC name is [(1R)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
PubChem CID8677635
Molecular FormulaC18H22ClFN3OS+
Molecular Weight382.91 g/mol
Exact Mass382.12
IUPAC Name[(1R)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
SMILESCOc1ccccc1[C@H](CNC(=S)Nc1ccc(F)c(Cl)c1)[NH+](C)C
InChIInChI=1S/C18H21ClFN3OS/c1-23(2)16(13-6-4-5-7-17(13)24-3)11-21-18(25)22-12-8-9-15(20)14(19)10-12/h4-10,16H,11H2,1-3H3,(H2,21,22,25)/p+1/t16-/m0/s1
InChIKeyDLASHWHXKDECOC-INIZCTEOSA-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-(2-chlorophenyl)ethyl]-dimethylazanium
CID 8727723
[(1S)-2-[(3-chloro-4-methylphenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 8677642
[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-phenylethyl]-dimethylazanium
CID 8742807
[(1R)-2-[(2,4-dichlorophenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 8024713
[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium
CID 8771402
[(1S)-2-[(3,5-dimethylphenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 8654993
[(1R)-1-(2-methoxyphenyl)-2-[(4-methylphenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8654931
[(2R)-1-[(3-chloro-4-fluorophenyl)carbamothioylamino]-3-phenylpropan-2-yl]-dimethylazanium
CID 8678722
[(1R)-1-(2-chlorophenyl)-2-[(4-chlorophenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8727628
1-(3-chloro-4-fluorophenyl)-3-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]thiourea
CID 100751450
[(1R)-2-[(2,6-diethylphenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 8655016
[(1S)-1-(2-chlorophenyl)-2-[(4-ethoxyphenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8658731

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium?
The IUPAC name of [(1R)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium (CID 8677635) is [(1R)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium.
What is the SMILES notation for [(1R)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium?
The canonical SMILES for [(1R)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium is COc1ccccc1[C@H](CNC(=S)Nc1ccc(F)c(Cl)c1)[NH+](C)C.
What is the InChIKey of [(1R)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium?
The InChIKey is DLASHWHXKDECOC-INIZCTEOSA-O. The full InChI is InChI=1S/C18H21ClFN3OS/c1-23(2)16(13-6-4-5-7-17(13)24-3)11-21-18(25)22-12-8-9-15(20)14(19)10-12/h4-10,16H,11H2,1-3H3,(H2,21,22,25)/p+1/t16-/m0/s1.
What are the key properties of [(1R)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium?
[(1R)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(2-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 [(1R)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium is sourced from PubChem (CID 8677635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).