[(1R)-2-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-1-(furan-2-yl)ethyl]-dimethylazanium

C17H25N4O3S2+ — CID 8683336

IUPAC[(1R)-2-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-1-(furan-2-yl)ethyl]-dimethylazanium
SMILESCN(C)S(=O)(=O)c1cccc(NC(=S)NC[C@H](c2ccco2)[NH+](C)C)c1
InChIInChI=1S/C17H24N4O3S2/c1-20(2)15(16-9-6-10-24-16)12-18-17(25)19-13-7-5-8-14(11-13)26(22,23)21(3)4/h5-11,15H,12H2,1-4H3,(H2,18,19,25)/p+1/t15-/m1/s1
InChIKeyJJRGJTDRZNVBRA-OAHLLOKOSA-O
MW397.55 g/mol
LogP0.70
Rot. Bonds7

About [(1R)-2-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-1-(furan-2-yl)ethyl]-dimethylazanium

[(1R)-2-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-1-(furan-2-yl)ethyl]-dimethylazanium (PubChem CID 8683336) has the molecular formula C17H25N4O3S2+ and a molecular weight of 397.55 g/mol. Its IUPAC name is [(1R)-2-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-1-(furan-2-yl)ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-2-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-1-(furan-2-yl)ethyl]-dimethylazanium
PubChem CID8683336
Molecular FormulaC17H25N4O3S2+
Molecular Weight397.55 g/mol
Exact Mass397.14
IUPAC Name[(1R)-2-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-1-(furan-2-yl)ethyl]-dimethylazanium
SMILESCN(C)S(=O)(=O)c1cccc(NC(=S)NC[C@H](c2ccco2)[NH+](C)C)c1
InChIInChI=1S/C17H24N4O3S2/c1-20(2)15(16-9-6-10-24-16)12-18-17(25)19-13-7-5-8-14(11-13)26(22,23)21(3)4/h5-11,15H,12H2,1-4H3,(H2,18,19,25)/p+1/t15-/m1/s1
InChIKeyJJRGJTDRZNVBRA-OAHLLOKOSA-O
XLogP0.70
TPSA79.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[3-(dimethylsulfamoyl)phenyl]-3-(2-methylpropyl)thiourea
CID 8626970
1-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8656008
2-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-N-(furan-2-ylmethyl)acetamide
CID 8561609
[(1R)-1-(furan-2-yl)-2-[(4-nitrophenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8683380
1-[3-(dimethylsulfamoyl)phenyl]-3-(4-hydroxyphenyl)thiourea
CID 3626438
1-[3-(dimethylamino)propyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 4041337
1-[(2R)-butan-2-yl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8619665
1-(3-cyanophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8614863
1-(4-tert-butylphenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 46800335
1-(3,4-dichlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 3962779
1-[3-(dimethylsulfamoyl)phenyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea
CID 7765713
1-benzhydryl-3-[3-(dimethylsulfamoyl)phenyl]-1-methylthiourea
CID 42994753

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-1-(furan-2-yl)ethyl]-dimethylazanium?
The IUPAC name of [(1R)-2-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-1-(furan-2-yl)ethyl]-dimethylazanium (CID 8683336) is [(1R)-2-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-1-(furan-2-yl)ethyl]-dimethylazanium.
What is the SMILES notation for [(1R)-2-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-1-(furan-2-yl)ethyl]-dimethylazanium?
The canonical SMILES for [(1R)-2-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-1-(furan-2-yl)ethyl]-dimethylazanium is CN(C)S(=O)(=O)c1cccc(NC(=S)NC[C@H](c2ccco2)[NH+](C)C)c1.
What is the InChIKey of [(1R)-2-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-1-(furan-2-yl)ethyl]-dimethylazanium?
The InChIKey is JJRGJTDRZNVBRA-OAHLLOKOSA-O. The full InChI is InChI=1S/C17H24N4O3S2/c1-20(2)15(16-9-6-10-24-16)12-18-17(25)19-13-7-5-8-14(11-13)26(22,23)21(3)4/h5-11,15H,12H2,1-4H3,(H2,18,19,25)/p+1/t15-/m1/s1.
What are the key properties of [(1R)-2-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-1-(furan-2-yl)ethyl]-dimethylazanium?
[(1R)-2-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-1-(furan-2-yl)ethyl]-dimethylazanium has a molecular weight of 397.55 g/mol, XLogP of 0.70, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-1-(furan-2-yl)ethyl]-dimethylazanium is sourced from PubChem (CID 8683336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).