2-[[5-(diethylsulfamoyl)-2-methoxyphenyl]carbamothioylamino]ethyl-dimethylazanium

C16H29N4O3S2+ — CID 8617163

IUPAC2-[[5-(diethylsulfamoyl)-2-methoxyphenyl]carbamothioylamino]ethyl-dimethylazanium
SMILESCCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=S)NCC[NH+](C)C)c1
InChIInChI=1S/C16H28N4O3S2/c1-6-20(7-2)25(21,22)13-8-9-15(23-5)14(12-13)18-16(24)17-10-11-19(3)4/h8-9,12H,6-7,10-11H2,1-5H3,(H2,17,18,24)/p+1
InChIKeyOJHICRZMYIMZLO-UHFFFAOYSA-O
MW389.57 g/mol
LogP0.16
Rot. Bonds9

About 2-[[5-(diethylsulfamoyl)-2-methoxyphenyl]carbamothioylamino]ethyl-dimethylazanium

2-[[5-(diethylsulfamoyl)-2-methoxyphenyl]carbamothioylamino]ethyl-dimethylazanium (PubChem CID 8617163) has the molecular formula C16H29N4O3S2+ and a molecular weight of 389.57 g/mol. Its IUPAC name is 2-[[5-(diethylsulfamoyl)-2-methoxyphenyl]carbamothioylamino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[[5-(diethylsulfamoyl)-2-methoxyphenyl]carbamothioylamino]ethyl-dimethylazanium
PubChem CID8617163
Molecular FormulaC16H29N4O3S2+
Molecular Weight389.57 g/mol
Exact Mass389.17
IUPAC Name2-[[5-(diethylsulfamoyl)-2-methoxyphenyl]carbamothioylamino]ethyl-dimethylazanium
SMILESCCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=S)NCC[NH+](C)C)c1
InChIInChI=1S/C16H28N4O3S2/c1-6-20(7-2)25(21,22)13-8-9-15(23-5)14(12-13)18-16(24)17-10-11-19(3)4/h8-9,12H,6-7,10-11H2,1-5H3,(H2,17,18,24)/p+1
InChIKeyOJHICRZMYIMZLO-UHFFFAOYSA-O
XLogP0.16
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 50.16
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-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(2-phenylethyl)thiourea
CID 7939337
1-[5-(diethylsulfamoyl)-2-ethoxyphenyl]-3-ethylthiourea
CID 8683228
3-[5-(diethylsulfamoyl)-2-methoxyphenyl]-1,1-diethylurea
CID 17257281
N,N-diethyl-4-methoxy-3-(methylamino)benzenesulfonamide
CID 35582178
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-2,6-dimethoxybenzamide
CID 3482622
2-[[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]carbamothioylamino]ethyl-dimethylazanium
CID 8697202
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3,4,5-trimethoxybenzamide
CID 2913924
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-2-methylsulfanylacetamide
CID 17407665
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-2-ethoxyacetamide
CID 2947470
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-4-iodobenzamide
CID 26901201
3-(diethylsulfamoyl)-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]benzamide
CID 4003550
1-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-3-propylthiourea
CID 8561853

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(diethylsulfamoyl)-2-methoxyphenyl]carbamothioylamino]ethyl-dimethylazanium?
The IUPAC name of 2-[[5-(diethylsulfamoyl)-2-methoxyphenyl]carbamothioylamino]ethyl-dimethylazanium (CID 8617163) is 2-[[5-(diethylsulfamoyl)-2-methoxyphenyl]carbamothioylamino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[[5-(diethylsulfamoyl)-2-methoxyphenyl]carbamothioylamino]ethyl-dimethylazanium?
The canonical SMILES for 2-[[5-(diethylsulfamoyl)-2-methoxyphenyl]carbamothioylamino]ethyl-dimethylazanium is CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=S)NCC[NH+](C)C)c1.
What is the InChIKey of 2-[[5-(diethylsulfamoyl)-2-methoxyphenyl]carbamothioylamino]ethyl-dimethylazanium?
The InChIKey is OJHICRZMYIMZLO-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H28N4O3S2/c1-6-20(7-2)25(21,22)13-8-9-15(23-5)14(12-13)18-16(24)17-10-11-19(3)4/h8-9,12H,6-7,10-11H2,1-5H3,(H2,17,18,24)/p+1.
What are the key properties of 2-[[5-(diethylsulfamoyl)-2-methoxyphenyl]carbamothioylamino]ethyl-dimethylazanium?
2-[[5-(diethylsulfamoyl)-2-methoxyphenyl]carbamothioylamino]ethyl-dimethylazanium has a molecular weight of 389.57 g/mol, XLogP of 0.16, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(diethylsulfamoyl)-2-methoxyphenyl]carbamothioylamino]ethyl-dimethylazanium is sourced from PubChem (CID 8617163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).