2-[(4S)-4-[3-[(2-nitrophenyl)carbamothioylamino]propyl]-2,5-dioxoimidazolidin-1-yl]acetic acid

C15H17N5O6S — CID 59093836

IUPAC2-[(4S)-4-[3-[(2-nitrophenyl)carbamothioylamino]propyl]-2,5-dioxoimidazolidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)N[C@@H](CCCNC(=S)Nc2ccccc2[N+](=O)[O-])C1=O
InChIInChI=1S/C15H17N5O6S/c21-12(22)8-19-13(23)10(18-15(19)24)5-3-7-16-14(27)17-9-4-1-2-6-11(9)20(25)26/h1-2,4,6,10H,3,5,7-8H2,(H,18,24)(H,21,22)(H2,16,17,27)/t10-/m0/s1
InChIKeyWFBQMOKVORZECL-JTQLQIEISA-N
MW395.40 g/mol
LogP0.67
Rot. Bonds8

About 2-[(4S)-4-[3-[(2-nitrophenyl)carbamothioylamino]propyl]-2,5-dioxoimidazolidin-1-yl]acetic acid

2-[(4S)-4-[3-[(2-nitrophenyl)carbamothioylamino]propyl]-2,5-dioxoimidazolidin-1-yl]acetic acid (PubChem CID 59093836) has the molecular formula C15H17N5O6S and a molecular weight of 395.40 g/mol. Its IUPAC name is 2-[(4S)-4-[3-[(2-nitrophenyl)carbamothioylamino]propyl]-2,5-dioxoimidazolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S)-4-[3-[(2-nitrophenyl)carbamothioylamino]propyl]-2,5-dioxoimidazolidin-1-yl]acetic acid
PubChem CID59093836
Molecular FormulaC15H17N5O6S
Molecular Weight395.40 g/mol
Exact Mass395.09
IUPAC Name2-[(4S)-4-[3-[(2-nitrophenyl)carbamothioylamino]propyl]-2,5-dioxoimidazolidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)N[C@@H](CCCNC(=S)Nc2ccccc2[N+](=O)[O-])C1=O
InChIInChI=1S/C15H17N5O6S/c21-12(22)8-19-13(23)10(18-15(19)24)5-3-7-16-14(27)17-9-4-1-2-6-11(9)20(25)26/h1-2,4,6,10H,3,5,7-8H2,(H,18,24)(H,21,22)(H2,16,17,27)/t10-/m0/s1
InChIKeyWFBQMOKVORZECL-JTQLQIEISA-N
XLogP0.67
TPSA153.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

3-[(4R)-4-butyl-2,5-dioxoimidazolidin-1-yl]-N-(2-nitrophenyl)propanamide
CID 100728562
tert-butyl N-[4-[(2-nitrophenyl)carbamothioylamino]butyl]carbamate
CID 22727484
2-[2,5-dioxo-4-[3-(pyrimidin-2-ylamino)propyl]imidazolidin-1-yl]acetic acid
CID 21357426
tert-butyl N-[3-[4-[3-[(2-nitrophenyl)carbamothioylamino]propyl]piperazin-1-yl]propyl]carbamate
CID 87388953
8-[(2-nitrophenyl)carbamoylamino]octanoic acid
CID 15858542
(5R)-3-(2-oxopropyl)-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 2598130
1-(2-nitroanilino)-3-(2-phenylethyl)thiourea
CID 5239078
N-(2-tert-butylphenyl)-2-[(4R)-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide
CID 2703909
1-(2-nitrophenyl)-3-(3-phenoxypropyl)urea
CID 108883021
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
N-(3-morpholin-4-ylpropyl)-N'-(2-nitrophenyl)oxamide
CID 7585342
N-(2-cyanophenyl)-2-[(4R)-2,5-dioxo-4-propylimidazolidin-1-yl]acetamide
CID 40803757

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-[3-[(2-nitrophenyl)carbamothioylamino]propyl]-2,5-dioxoimidazolidin-1-yl]acetic acid?
The IUPAC name of 2-[(4S)-4-[3-[(2-nitrophenyl)carbamothioylamino]propyl]-2,5-dioxoimidazolidin-1-yl]acetic acid (CID 59093836) is 2-[(4S)-4-[3-[(2-nitrophenyl)carbamothioylamino]propyl]-2,5-dioxoimidazolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(4S)-4-[3-[(2-nitrophenyl)carbamothioylamino]propyl]-2,5-dioxoimidazolidin-1-yl]acetic acid?
The canonical SMILES for 2-[(4S)-4-[3-[(2-nitrophenyl)carbamothioylamino]propyl]-2,5-dioxoimidazolidin-1-yl]acetic acid is O=C(O)CN1C(=O)N[C@@H](CCCNC(=S)Nc2ccccc2[N+](=O)[O-])C1=O.
What is the InChIKey of 2-[(4S)-4-[3-[(2-nitrophenyl)carbamothioylamino]propyl]-2,5-dioxoimidazolidin-1-yl]acetic acid?
The InChIKey is WFBQMOKVORZECL-JTQLQIEISA-N. The full InChI is InChI=1S/C15H17N5O6S/c21-12(22)8-19-13(23)10(18-15(19)24)5-3-7-16-14(27)17-9-4-1-2-6-11(9)20(25)26/h1-2,4,6,10H,3,5,7-8H2,(H,18,24)(H,21,22)(H2,16,17,27)/t10-/m0/s1.
What are the key properties of 2-[(4S)-4-[3-[(2-nitrophenyl)carbamothioylamino]propyl]-2,5-dioxoimidazolidin-1-yl]acetic acid?
2-[(4S)-4-[3-[(2-nitrophenyl)carbamothioylamino]propyl]-2,5-dioxoimidazolidin-1-yl]acetic acid has a molecular weight of 395.40 g/mol, XLogP of 0.67, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-[3-[(2-nitrophenyl)carbamothioylamino]propyl]-2,5-dioxoimidazolidin-1-yl]acetic acid is sourced from PubChem (CID 59093836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).