[(1R)-1-(furan-2-yl)-2-[(4-nitrophenyl)carbamothioylamino]ethyl]-dimethylazanium

C15H19N4O3S+ — CID 8683380

IUPAC[(1R)-1-(furan-2-yl)-2-[(4-nitrophenyl)carbamothioylamino]ethyl]-dimethylazanium
SMILESC[NH+](C)[C@H](CNC(=S)Nc1ccc([N+](=O)[O-])cc1)c1ccco1
InChIInChI=1S/C15H18N4O3S/c1-18(2)13(14-4-3-9-22-14)10-16-15(23)17-11-5-7-12(8-6-11)19(20)21/h3-9,13H,10H2,1-2H3,(H2,16,17,23)/p+1/t13-/m1/s1
InChIKeyNLIWZWMNYDLEIZ-CYBMUJFWSA-O
MW335.41 g/mol
LogP1.36
Rot. Bonds6

About [(1R)-1-(furan-2-yl)-2-[(4-nitrophenyl)carbamothioylamino]ethyl]-dimethylazanium

[(1R)-1-(furan-2-yl)-2-[(4-nitrophenyl)carbamothioylamino]ethyl]-dimethylazanium (PubChem CID 8683380) has the molecular formula C15H19N4O3S+ and a molecular weight of 335.41 g/mol. Its IUPAC name is [(1R)-1-(furan-2-yl)-2-[(4-nitrophenyl)carbamothioylamino]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-1-(furan-2-yl)-2-[(4-nitrophenyl)carbamothioylamino]ethyl]-dimethylazanium
PubChem CID8683380
Molecular FormulaC15H19N4O3S+
Molecular Weight335.41 g/mol
Exact Mass335.12
IUPAC Name[(1R)-1-(furan-2-yl)-2-[(4-nitrophenyl)carbamothioylamino]ethyl]-dimethylazanium
SMILESC[NH+](C)[C@H](CNC(=S)Nc1ccc([N+](=O)[O-])cc1)c1ccco1
InChIInChI=1S/C15H18N4O3S/c1-18(2)13(14-4-3-9-22-14)10-16-15(23)17-11-5-7-12(8-6-11)19(20)21/h3-9,13H,10H2,1-2H3,(H2,16,17,23)/p+1/t13-/m1/s1
InChIKeyNLIWZWMNYDLEIZ-CYBMUJFWSA-O
XLogP1.36
TPSA84.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

dimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-phenylethyl]azanium
CID 8659697
dimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-thiophen-2-ylethyl]azanium
CID 8684336
[(1R)-2-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-1-(furan-2-yl)ethyl]-dimethylazanium
CID 8683336
1-(2,2-diphenylethyl)-3-(4-nitrophenyl)thiourea
CID 8658929
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-(4-nitrophenyl)urea
CID 134062767
N-[3-(furan-2-yl)-3-hydroxypropyl]-N'-(4-nitrophenyl)oxamide
CID 90523930
1-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 8655053
2-[(4-nitrophenyl)carbamothioylamino]ethyl-di(propan-2-yl)azanium
CID 8659731
1-[2,6-di(propan-2-yl)phenyl]-3-(4-nitrophenyl)thiourea
CID 2954978
1-(2-methylsulfanylphenyl)-3-(4-nitrophenyl)thiourea
CID 2956868
1-methyl-3-(4-nitrophenyl)thiourea
CID 2957676
1-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 8656435

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(furan-2-yl)-2-[(4-nitrophenyl)carbamothioylamino]ethyl]-dimethylazanium?
The IUPAC name of [(1R)-1-(furan-2-yl)-2-[(4-nitrophenyl)carbamothioylamino]ethyl]-dimethylazanium (CID 8683380) is [(1R)-1-(furan-2-yl)-2-[(4-nitrophenyl)carbamothioylamino]ethyl]-dimethylazanium.
What is the SMILES notation for [(1R)-1-(furan-2-yl)-2-[(4-nitrophenyl)carbamothioylamino]ethyl]-dimethylazanium?
The canonical SMILES for [(1R)-1-(furan-2-yl)-2-[(4-nitrophenyl)carbamothioylamino]ethyl]-dimethylazanium is C[NH+](C)[C@H](CNC(=S)Nc1ccc([N+](=O)[O-])cc1)c1ccco1.
What is the InChIKey of [(1R)-1-(furan-2-yl)-2-[(4-nitrophenyl)carbamothioylamino]ethyl]-dimethylazanium?
The InChIKey is NLIWZWMNYDLEIZ-CYBMUJFWSA-O. The full InChI is InChI=1S/C15H18N4O3S/c1-18(2)13(14-4-3-9-22-14)10-16-15(23)17-11-5-7-12(8-6-11)19(20)21/h3-9,13H,10H2,1-2H3,(H2,16,17,23)/p+1/t13-/m1/s1.
What are the key properties of [(1R)-1-(furan-2-yl)-2-[(4-nitrophenyl)carbamothioylamino]ethyl]-dimethylazanium?
[(1R)-1-(furan-2-yl)-2-[(4-nitrophenyl)carbamothioylamino]ethyl]-dimethylazanium has a molecular weight of 335.41 g/mol, XLogP of 1.36, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(furan-2-yl)-2-[(4-nitrophenyl)carbamothioylamino]ethyl]-dimethylazanium is sourced from PubChem (CID 8683380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).