[(1S)-1-(furan-2-yl)-2-(2-phenylethylcarbamothioylamino)ethyl]-dimethylazanium

C17H24N3OS+ — CID 7945088

IUPAC[(1S)-1-(furan-2-yl)-2-(2-phenylethylcarbamothioylamino)ethyl]-dimethylazanium
SMILESC[NH+](C)[C@@H](CNC(=S)NCCc1ccccc1)c1ccco1
InChIInChI=1S/C17H23N3OS/c1-20(2)15(16-9-6-12-21-16)13-19-17(22)18-11-10-14-7-4-3-5-8-14/h3-9,12,15H,10-11,13H2,1-2H3,(H2,18,19,22)/p+1/t15-/m0/s1
InChIKeyRBVLCWGHGYNZHV-HNNXBMFYSA-O
MW318.47 g/mol
LogP1.17
Rot. Bonds7

About [(1S)-1-(furan-2-yl)-2-(2-phenylethylcarbamothioylamino)ethyl]-dimethylazanium

[(1S)-1-(furan-2-yl)-2-(2-phenylethylcarbamothioylamino)ethyl]-dimethylazanium (PubChem CID 7945088) has the molecular formula C17H24N3OS+ and a molecular weight of 318.47 g/mol. Its IUPAC name is [(1S)-1-(furan-2-yl)-2-(2-phenylethylcarbamothioylamino)ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-1-(furan-2-yl)-2-(2-phenylethylcarbamothioylamino)ethyl]-dimethylazanium
PubChem CID7945088
Molecular FormulaC17H24N3OS+
Molecular Weight318.47 g/mol
Exact Mass318.16
IUPAC Name[(1S)-1-(furan-2-yl)-2-(2-phenylethylcarbamothioylamino)ethyl]-dimethylazanium
SMILESC[NH+](C)[C@@H](CNC(=S)NCCc1ccccc1)c1ccco1
InChIInChI=1S/C17H23N3OS/c1-20(2)15(16-9-6-12-21-16)13-19-17(22)18-11-10-14-7-4-3-5-8-14/h3-9,12,15H,10-11,13H2,1-2H3,(H2,18,19,22)/p+1/t15-/m0/s1
InChIKeyRBVLCWGHGYNZHV-HNNXBMFYSA-O
XLogP1.17
TPSA41.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-(2-chloro-6-fluorophenyl)-2-(2-phenylethylcarbamothioylamino)ethyl]-dimethylazanium
CID 8696561
[(1R)-1-(furan-2-yl)-2-[(4-nitrophenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8683380
N'-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N-(2-phenylethyl)oxamide
CID 16875604
[(1R)-2-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-1-(furan-2-yl)ethyl]-dimethylazanium
CID 8683336
[(1S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium
CID 2481508
1-(2-hydroxyethyl)-3-(2-phenylethyl)thiourea
CID 2166227
1-benzyl-3-[2-(furan-2-yl)ethyl]thiourea
CID 8728003
1-[(2R)-2-(diethylamino)-2-phenylethyl]-3-(2-phenylethyl)thiourea
CID 8696752
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(2-phenylethyl)thiourea
CID 18275293
[(1R)-2-(ethylcarbamothioylamino)-1-phenylethyl]-dimethylazanium
CID 8014260
[(1S)-2-(1-benzofuran-2-carbonylamino)-1-(furan-2-yl)ethyl]-dimethylazanium
CID 7831812
[(1R)-1-(furan-2-yl)-2-[[(2R)-3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]amino]ethyl]-dimethylazanium
CID 2536417

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(furan-2-yl)-2-(2-phenylethylcarbamothioylamino)ethyl]-dimethylazanium?
The IUPAC name of [(1S)-1-(furan-2-yl)-2-(2-phenylethylcarbamothioylamino)ethyl]-dimethylazanium (CID 7945088) is [(1S)-1-(furan-2-yl)-2-(2-phenylethylcarbamothioylamino)ethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-1-(furan-2-yl)-2-(2-phenylethylcarbamothioylamino)ethyl]-dimethylazanium?
The canonical SMILES for [(1S)-1-(furan-2-yl)-2-(2-phenylethylcarbamothioylamino)ethyl]-dimethylazanium is C[NH+](C)[C@@H](CNC(=S)NCCc1ccccc1)c1ccco1.
What is the InChIKey of [(1S)-1-(furan-2-yl)-2-(2-phenylethylcarbamothioylamino)ethyl]-dimethylazanium?
The InChIKey is RBVLCWGHGYNZHV-HNNXBMFYSA-O. The full InChI is InChI=1S/C17H23N3OS/c1-20(2)15(16-9-6-12-21-16)13-19-17(22)18-11-10-14-7-4-3-5-8-14/h3-9,12,15H,10-11,13H2,1-2H3,(H2,18,19,22)/p+1/t15-/m0/s1.
What are the key properties of [(1S)-1-(furan-2-yl)-2-(2-phenylethylcarbamothioylamino)ethyl]-dimethylazanium?
[(1S)-1-(furan-2-yl)-2-(2-phenylethylcarbamothioylamino)ethyl]-dimethylazanium has a molecular weight of 318.47 g/mol, XLogP of 1.17, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(furan-2-yl)-2-(2-phenylethylcarbamothioylamino)ethyl]-dimethylazanium is sourced from PubChem (CID 7945088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).