[(1S)-2-[(3,5-dimethylphenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium

C20H28N3OS+ — CID 8654993

IUPAC[(1S)-2-[(3,5-dimethylphenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
SMILESCOc1ccccc1[C@@H](CNC(=S)Nc1cc(C)cc(C)c1)[NH+](C)C
InChIInChI=1S/C20H27N3OS/c1-14-10-15(2)12-16(11-14)22-20(25)21-13-18(23(3)4)17-8-6-7-9-19(17)24-5/h6-12,18H,13H2,1-5H3,(H2,21,22,25)/p+1/t18-/m1/s1
InChIKeyWHPPQQHWGRKRTL-GOSISDBHSA-O
MW358.53 g/mol
LogP2.48
Rot. Bonds6

About [(1S)-2-[(3,5-dimethylphenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium

[(1S)-2-[(3,5-dimethylphenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium (PubChem CID 8654993) has the molecular formula C20H28N3OS+ and a molecular weight of 358.53 g/mol. Its IUPAC name is [(1S)-2-[(3,5-dimethylphenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-2-[(3,5-dimethylphenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
PubChem CID8654993
Molecular FormulaC20H28N3OS+
Molecular Weight358.53 g/mol
Exact Mass358.19
IUPAC Name[(1S)-2-[(3,5-dimethylphenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
SMILESCOc1ccccc1[C@@H](CNC(=S)Nc1cc(C)cc(C)c1)[NH+](C)C
InChIInChI=1S/C20H27N3OS/c1-14-10-15(2)12-16(11-14)22-20(25)21-13-18(23(3)4)17-8-6-7-9-19(17)24-5/h6-12,18H,13H2,1-5H3,(H2,21,22,25)/p+1/t18-/m1/s1
InChIKeyWHPPQQHWGRKRTL-GOSISDBHSA-O
XLogP2.48
TPSA37.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 52.48
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)-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-[(2,4-dichlorophenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 8024713
[(1R)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 8677635
[(1R)-2-[(2,6-diethylphenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 8655016
[(1R)-1-(2-chloro-6-fluorophenyl)-2-[(3,5-dimethylphenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8656810
1-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(3-methylphenyl)thiourea
CID 7943800
[(1R)-1-(2-chlorophenyl)-2-[(4-chlorophenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8727628
[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(2-chlorophenyl)ethyl]-dimethylazanium
CID 8727723
[(1S)-1-(2-chlorophenyl)-2-[(4-ethoxyphenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8658731
1-(2-chlorophenyl)-3-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]thiourea
CID 8677582
[(1R)-1-(3-methoxyphenyl)-2-[(4-propan-2-ylphenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8656279

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(3,5-dimethylphenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium?
The IUPAC name of [(1S)-2-[(3,5-dimethylphenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium (CID 8654993) is [(1S)-2-[(3,5-dimethylphenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-2-[(3,5-dimethylphenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium?
The canonical SMILES for [(1S)-2-[(3,5-dimethylphenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium is COc1ccccc1[C@@H](CNC(=S)Nc1cc(C)cc(C)c1)[NH+](C)C.
What is the InChIKey of [(1S)-2-[(3,5-dimethylphenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium?
The InChIKey is WHPPQQHWGRKRTL-GOSISDBHSA-O. The full InChI is InChI=1S/C20H27N3OS/c1-14-10-15(2)12-16(11-14)22-20(25)21-13-18(23(3)4)17-8-6-7-9-19(17)24-5/h6-12,18H,13H2,1-5H3,(H2,21,22,25)/p+1/t18-/m1/s1.
What are the key properties of [(1S)-2-[(3,5-dimethylphenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium?
[(1S)-2-[(3,5-dimethylphenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium has a molecular weight of 358.53 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[(3,5-dimethylphenyl)carbamothioylamino]-1-(2-methoxyphenyl)ethyl]-dimethylazanium is sourced from PubChem (CID 8654993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).