2-[[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]carbamothioylamino]ethyl-dimethylazanium

C17H31N4O2S2+ — CID 8697202

IUPAC2-[[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]carbamothioylamino]ethyl-dimethylazanium
SMILESCCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=S)NCC[NH+](C)C)cc1
InChIInChI=1S/C17H30N4O2S2/c1-6-21(7-2)25(22,23)16-10-8-15(9-11-16)14(3)19-17(24)18-12-13-20(4)5/h8-11,14H,6-7,12-13H2,1-5H3,(H2,18,19,24)/p+1/t14-/m0/s1
InChIKeyOXYSTWLIYZHKAO-AWEZNQCLSA-O
MW387.60 g/mol
LogP0.39
Rot. Bonds9

About 2-[[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]carbamothioylamino]ethyl-dimethylazanium

2-[[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]carbamothioylamino]ethyl-dimethylazanium (PubChem CID 8697202) has the molecular formula C17H31N4O2S2+ and a molecular weight of 387.60 g/mol. Its IUPAC name is 2-[[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]carbamothioylamino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]carbamothioylamino]ethyl-dimethylazanium
PubChem CID8697202
Molecular FormulaC17H31N4O2S2+
Molecular Weight387.60 g/mol
Exact Mass387.19
IUPAC Name2-[[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]carbamothioylamino]ethyl-dimethylazanium
SMILESCCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=S)NCC[NH+](C)C)cc1
InChIInChI=1S/C17H30N4O2S2/c1-6-21(7-2)25(22,23)16-10-8-15(9-11-16)14(3)19-17(24)18-12-13-20(4)5/h8-11,14H,6-7,12-13H2,1-5H3,(H2,18,19,24)/p+1/t14-/m0/s1
InChIKeyOXYSTWLIYZHKAO-AWEZNQCLSA-O
XLogP0.39
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.60
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(diethylsulfamoyl)-2-methoxyphenyl]carbamothioylamino]ethyl-dimethylazanium
CID 8617163
(2R)-2-amino-N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]propanamide
CID 119269826
N,N-diethyl-4-[1-(2-hydroxyethylamino)ethyl]benzenesulfonamide
CID 111750198
(2R)-2-amino-N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]propanamide;hydrochloride
CID 119269825
N-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-methylbut-2-enamide
CID 31540675
1-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(1R)-1-(3,4-difluorophenyl)ethyl]urea
CID 52535105
3-amino-N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]butanamide;hydrochloride
CID 119686834
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(4-bromophenyl)sulfonyl-ethylamino]acetamide
CID 28547717
N-[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-5-methylthiophene-2-carboxamide
CID 31526246
N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-4-iodobenzamide
CID 55339070
N-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-2-(3,4-dimethylphenyl)acetamide
CID 8802080
tert-butyl N-[3-[[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]amino]-3-oxopropyl]carbamate
CID 9223924

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]carbamothioylamino]ethyl-dimethylazanium?
The IUPAC name of 2-[[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]carbamothioylamino]ethyl-dimethylazanium (CID 8697202) is 2-[[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]carbamothioylamino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]carbamothioylamino]ethyl-dimethylazanium?
The canonical SMILES for 2-[[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]carbamothioylamino]ethyl-dimethylazanium is CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=S)NCC[NH+](C)C)cc1.
What is the InChIKey of 2-[[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]carbamothioylamino]ethyl-dimethylazanium?
The InChIKey is OXYSTWLIYZHKAO-AWEZNQCLSA-O. The full InChI is InChI=1S/C17H30N4O2S2/c1-6-21(7-2)25(22,23)16-10-8-15(9-11-16)14(3)19-17(24)18-12-13-20(4)5/h8-11,14H,6-7,12-13H2,1-5H3,(H2,18,19,24)/p+1/t14-/m0/s1.
What are the key properties of 2-[[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]carbamothioylamino]ethyl-dimethylazanium?
2-[[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]carbamothioylamino]ethyl-dimethylazanium has a molecular weight of 387.60 g/mol, XLogP of 0.39, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]carbamothioylamino]ethyl-dimethylazanium is sourced from PubChem (CID 8697202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).