2-[(4-nitrobenzoyl)carbamothioylamino]propanoic acid

C11H11N3O5S — CID 15366369

IUPAC2-[(4-nitrobenzoyl)carbamothioylamino]propanoic acid
SMILESCC(NC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C11H11N3O5S/c1-6(10(16)17)12-11(20)13-9(15)7-2-4-8(5-3-7)14(18)19/h2-6H,1H3,(H,16,17)(H2,12,13,15,20)
InChIKeyOUMUTHBIETWMAX-UHFFFAOYSA-N
MW297.29 g/mol
LogP0.67
Rot. Bonds4

About 2-[(4-nitrobenzoyl)carbamothioylamino]propanoic acid

2-[(4-nitrobenzoyl)carbamothioylamino]propanoic acid (PubChem CID 15366369) has the molecular formula C11H11N3O5S and a molecular weight of 297.29 g/mol. Its IUPAC name is 2-[(4-nitrobenzoyl)carbamothioylamino]propanoic acid.

Molecular Properties

Compound Name2-[(4-nitrobenzoyl)carbamothioylamino]propanoic acid
PubChem CID15366369
Molecular FormulaC11H11N3O5S
Molecular Weight297.29 g/mol
Exact Mass297.04
IUPAC Name2-[(4-nitrobenzoyl)carbamothioylamino]propanoic acid
SMILESCC(NC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C11H11N3O5S/c1-6(10(16)17)12-11(20)13-9(15)7-2-4-8(5-3-7)14(18)19/h2-6H,1H3,(H,16,17)(H2,12,13,15,20)
InChIKeyOUMUTHBIETWMAX-UHFFFAOYSA-N
XLogP0.67
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoic acid
CID 119224934
3-methyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 3588676
N-butan-2-yl-4-[(4-nitrobenzoyl)carbamothioylamino]benzamide
CID 17201421
N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-4-nitrobenzamide
CID 5089043
(2R,3S)-3-hydroxy-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 36690277
N-[(2R)-3-methylbutan-2-yl]-4-nitrobenzamide
CID 92515236
N-[(4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide
CID 3470805
4-methyl-2-[(4-nitrobenzoyl)amino]pentanoic acid
CID 16794620
N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-4-nitrobenzamide
CID 5089049
propan-2-yl (2S)-2-[(4-nitrobenzoyl)amino]propanoate
CID 14150716
4-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9299693
N-[[4-(hydrazinecarbonyl)phenyl]carbamothioyl]-4-nitrobenzamide
CID 10043987

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrobenzoyl)carbamothioylamino]propanoic acid?
The IUPAC name of 2-[(4-nitrobenzoyl)carbamothioylamino]propanoic acid (CID 15366369) is 2-[(4-nitrobenzoyl)carbamothioylamino]propanoic acid.
What is the SMILES notation for 2-[(4-nitrobenzoyl)carbamothioylamino]propanoic acid?
The canonical SMILES for 2-[(4-nitrobenzoyl)carbamothioylamino]propanoic acid is CC(NC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of 2-[(4-nitrobenzoyl)carbamothioylamino]propanoic acid?
The InChIKey is OUMUTHBIETWMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O5S/c1-6(10(16)17)12-11(20)13-9(15)7-2-4-8(5-3-7)14(18)19/h2-6H,1H3,(H,16,17)(H2,12,13,15,20).
What are the key properties of 2-[(4-nitrobenzoyl)carbamothioylamino]propanoic acid?
2-[(4-nitrobenzoyl)carbamothioylamino]propanoic acid has a molecular weight of 297.29 g/mol, XLogP of 0.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrobenzoyl)carbamothioylamino]propanoic acid is sourced from PubChem (CID 15366369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).