3-[[4-(carbamothioylamino)benzoyl]amino]propanoic acid

C11H13N3O3S — CID 169356062

IUPAC3-[[4-(carbamothioylamino)benzoyl]amino]propanoic acid
SMILESNC(=S)Nc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C11H13N3O3S/c12-11(18)14-8-3-1-7(2-4-8)10(17)13-6-5-9(15)16/h1-4H,5-6H2,(H,13,17)(H,15,16)(H3,12,14,18)
InChIKeyKXXWLJAIFJQMRO-UHFFFAOYSA-N
MW267.31 g/mol
LogP0.55
Rot. Bonds5

About 3-[[4-(carbamothioylamino)benzoyl]amino]propanoic acid

3-[[4-(carbamothioylamino)benzoyl]amino]propanoic acid (PubChem CID 169356062) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is 3-[[4-(carbamothioylamino)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(carbamothioylamino)benzoyl]amino]propanoic acid
PubChem CID169356062
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Name3-[[4-(carbamothioylamino)benzoyl]amino]propanoic acid
SMILESNC(=S)Nc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C11H13N3O3S/c12-11(18)14-8-3-1-7(2-4-8)10(17)13-6-5-9(15)16/h1-4H,5-6H2,(H,13,17)(H,15,16)(H3,12,14,18)
InChIKeyKXXWLJAIFJQMRO-UHFFFAOYSA-N
XLogP0.55
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(methylamino)benzoyl]amino]propanoic acid
CID 119092205
3-[4-(carbamothioylamino)phenyl]propanoic acid
CID 23224886
3-[[4-(3-cyclopropylpropanoylamino)benzoyl]amino]propanoic acid
CID 119223043
3-[[4-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]benzoyl]amino]propanoic acid
CID 108807821
3-[[4-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoyl]amino]propanoic acid
CID 119222954
3-[[4-[(5-oxo-5-phenylpentanoyl)amino]benzoyl]amino]propanoic acid
CID 108807616
3-[[4-[(2-cyclopentylsulfonylacetyl)amino]benzoyl]amino]propanoic acid
CID 119223026
3-[[4-[(2,4-difluorobenzoyl)amino]benzoyl]amino]propanoic acid
CID 108808623
4-[(3-amino-3-oxopropyl)carbamoyl]benzoic acid
CID 43553914
3-[[4-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]benzoyl]amino]propanoic acid
CID 119222856
3-[[4-(3-amino-2-methyl-3-oxopropyl)benzoyl]amino]propanoic acid
CID 20742369
3-[[4-[(2-hydroxyphenyl)methylamino]benzoyl]amino]propanoic acid
CID 22944663

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(carbamothioylamino)benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-(carbamothioylamino)benzoyl]amino]propanoic acid (CID 169356062) is 3-[[4-(carbamothioylamino)benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-(carbamothioylamino)benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-(carbamothioylamino)benzoyl]amino]propanoic acid is NC(=S)Nc1ccc(C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-(carbamothioylamino)benzoyl]amino]propanoic acid?
The InChIKey is KXXWLJAIFJQMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c12-11(18)14-8-3-1-7(2-4-8)10(17)13-6-5-9(15)16/h1-4H,5-6H2,(H,13,17)(H,15,16)(H3,12,14,18).
What are the key properties of 3-[[4-(carbamothioylamino)benzoyl]amino]propanoic acid?
3-[[4-(carbamothioylamino)benzoyl]amino]propanoic acid has a molecular weight of 267.31 g/mol, XLogP of 0.55, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(carbamothioylamino)benzoyl]amino]propanoic acid is sourced from PubChem (CID 169356062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).