2-[(3-bromophenyl)carbamothioyl-[(3R)-1,1-dioxothiolan-3-yl]amino]ethyl-dimethylazanium

C15H23BrN3O2S2+ — CID 9237348

IUPAC2-[(3-bromophenyl)carbamothioyl-[(3R)-1,1-dioxothiolan-3-yl]amino]ethyl-dimethylazanium
SMILESC[NH+](C)CCN(C(=S)Nc1cccc(Br)c1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H22BrN3O2S2/c1-18(2)7-8-19(14-6-9-23(20,21)11-14)15(22)17-13-5-3-4-12(16)10-13/h3-5,10,14H,6-9,11H2,1-2H3,(H,17,22)/p+1/t14-/m1/s1
InChIKeyGKEPANQZTMACBU-CQSZACIVSA-O
MW421.41 g/mol
LogP0.78
Rot. Bonds5

About 2-[(3-bromophenyl)carbamothioyl-[(3R)-1,1-dioxothiolan-3-yl]amino]ethyl-dimethylazanium

2-[(3-bromophenyl)carbamothioyl-[(3R)-1,1-dioxothiolan-3-yl]amino]ethyl-dimethylazanium (PubChem CID 9237348) has the molecular formula C15H23BrN3O2S2+ and a molecular weight of 421.41 g/mol. Its IUPAC name is 2-[(3-bromophenyl)carbamothioyl-[(3R)-1,1-dioxothiolan-3-yl]amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(3-bromophenyl)carbamothioyl-[(3R)-1,1-dioxothiolan-3-yl]amino]ethyl-dimethylazanium
PubChem CID9237348
Molecular FormulaC15H23BrN3O2S2+
Molecular Weight421.41 g/mol
Exact Mass420.04
IUPAC Name2-[(3-bromophenyl)carbamothioyl-[(3R)-1,1-dioxothiolan-3-yl]amino]ethyl-dimethylazanium
SMILESC[NH+](C)CCN(C(=S)Nc1cccc(Br)c1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H22BrN3O2S2/c1-18(2)7-8-19(14-6-9-23(20,21)11-14)15(22)17-13-5-3-4-12(16)10-13/h3-5,10,14H,6-9,11H2,1-2H3,(H,17,22)/p+1/t14-/m1/s1
InChIKeyGKEPANQZTMACBU-CQSZACIVSA-O
XLogP0.78
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-propylthiourea
CID 9235787
3-(3-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylthiourea
CID 9234091
3-(3-bromophenyl)-1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 9237569
3-[(4-chlorophenyl)carbamothioyl-[(3S)-1,1-dioxothiolan-3-yl]amino]propyl-dimethylazanium
CID 9097743
N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide
CID 108526938
3-(3-bromophenyl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea
CID 108870165
N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
CID 108527263
1-butyl-3-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea
CID 8682291
3-[3-(dimethylsulfamoyl)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-ethylthiourea
CID 8681111
3-(3,5-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea
CID 8681140
3-[[(3R)-1,1-dioxothiolan-3-yl]-(2-phenylethylcarbamothioyl)amino]propyl-dimethylazanium
CID 9097755
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-propylthiourea
CID 8683186

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)carbamothioyl-[(3R)-1,1-dioxothiolan-3-yl]amino]ethyl-dimethylazanium?
The IUPAC name of 2-[(3-bromophenyl)carbamothioyl-[(3R)-1,1-dioxothiolan-3-yl]amino]ethyl-dimethylazanium (CID 9237348) is 2-[(3-bromophenyl)carbamothioyl-[(3R)-1,1-dioxothiolan-3-yl]amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(3-bromophenyl)carbamothioyl-[(3R)-1,1-dioxothiolan-3-yl]amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(3-bromophenyl)carbamothioyl-[(3R)-1,1-dioxothiolan-3-yl]amino]ethyl-dimethylazanium is C[NH+](C)CCN(C(=S)Nc1cccc(Br)c1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(3-bromophenyl)carbamothioyl-[(3R)-1,1-dioxothiolan-3-yl]amino]ethyl-dimethylazanium?
The InChIKey is GKEPANQZTMACBU-CQSZACIVSA-O. The full InChI is InChI=1S/C15H22BrN3O2S2/c1-18(2)7-8-19(14-6-9-23(20,21)11-14)15(22)17-13-5-3-4-12(16)10-13/h3-5,10,14H,6-9,11H2,1-2H3,(H,17,22)/p+1/t14-/m1/s1.
What are the key properties of 2-[(3-bromophenyl)carbamothioyl-[(3R)-1,1-dioxothiolan-3-yl]amino]ethyl-dimethylazanium?
2-[(3-bromophenyl)carbamothioyl-[(3R)-1,1-dioxothiolan-3-yl]amino]ethyl-dimethylazanium has a molecular weight of 421.41 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)carbamothioyl-[(3R)-1,1-dioxothiolan-3-yl]amino]ethyl-dimethylazanium is sourced from PubChem (CID 9237348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).