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

C19H25ClN3OS+ — CID 8677642

IUPAC[(1S)-2-[(3-chloro-4-methylphenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
SMILESCOc1ccccc1[C@@H](CNC(=S)Nc1ccc(C)c(Cl)c1)[NH+](C)C
InChIInChI=1S/C19H24ClN3OS/c1-13-9-10-14(11-16(13)20)22-19(25)21-12-17(23(2)3)15-7-5-6-8-18(15)24-4/h5-11,17H,12H2,1-4H3,(H2,21,22,25)/p+1/t17-/m1/s1
InChIKeyOZDOVPJTPUTLLZ-QGZVFWFLSA-O
MW378.95 g/mol
LogP2.83
Rot. Bonds6

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

[(1S)-2-[(3-chloro-4-methylphenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium (PubChem CID 8677642) has the molecular formula C19H25ClN3OS+ and a molecular weight of 378.95 g/mol. Its IUPAC name is [(1S)-2-[(3-chloro-4-methylphenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-2-[(3-chloro-4-methylphenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
PubChem CID8677642
Molecular FormulaC19H25ClN3OS+
Molecular Weight378.95 g/mol
Exact Mass378.14
IUPAC Name[(1S)-2-[(3-chloro-4-methylphenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
SMILESCOc1ccccc1[C@@H](CNC(=S)Nc1ccc(C)c(Cl)c1)[NH+](C)C
InChIInChI=1S/C19H24ClN3OS/c1-13-9-10-14(11-16(13)20)22-19(25)21-12-17(23(2)3)15-7-5-6-8-18(15)24-4/h5-11,17H,12H2,1-4H3,(H2,21,22,25)/p+1/t17-/m1/s1
InChIKeyOZDOVPJTPUTLLZ-QGZVFWFLSA-O
XLogP2.83
TPSA37.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.95
LogP ≤ 52.83
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
[(1R)-1-(2-methoxyphenyl)-2-[(4-methylphenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8654931
[(1S)-2-[(3,5-dimethylphenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 8654993
[(1R)-2-[(2,4-dichlorophenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 8024713
[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(2-chlorophenyl)ethyl]-dimethylazanium
CID 8727723
[(1R)-1-(2-chlorophenyl)-2-[(4-chlorophenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8727628
[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-phenylethyl]-dimethylazanium
CID 8742807
[(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
[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium
CID 8771402
1-(3-chloro-4-methylphenyl)-3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]thiourea
CID 100668268
[(1S)-1-(2-chlorophenyl)-2-[(2,3-dimethylphenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8658749

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(3-chloro-4-methylphenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium?
The IUPAC name of [(1S)-2-[(3-chloro-4-methylphenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium (CID 8677642) is [(1S)-2-[(3-chloro-4-methylphenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-2-[(3-chloro-4-methylphenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium?
The canonical SMILES for [(1S)-2-[(3-chloro-4-methylphenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium is COc1ccccc1[C@@H](CNC(=S)Nc1ccc(C)c(Cl)c1)[NH+](C)C.
What is the InChIKey of [(1S)-2-[(3-chloro-4-methylphenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium?
The InChIKey is OZDOVPJTPUTLLZ-QGZVFWFLSA-O. The full InChI is InChI=1S/C19H24ClN3OS/c1-13-9-10-14(11-16(13)20)22-19(25)21-12-17(23(2)3)15-7-5-6-8-18(15)24-4/h5-11,17H,12H2,1-4H3,(H2,21,22,25)/p+1/t17-/m1/s1.
What are the key properties of [(1S)-2-[(3-chloro-4-methylphenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium?
[(1S)-2-[(3-chloro-4-methylphenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium has a molecular weight of 378.95 g/mol, XLogP of 2.83, 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-methylphenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium is sourced from PubChem (CID 8677642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).