4-[(2-amino-6-oxo-1H-pyrimidin-5-yl)carbamothioylamino]benzoic acid

C12H11N5O3S — CID 4270853

IUPAC4-[(2-amino-6-oxo-1H-pyrimidin-5-yl)carbamothioylamino]benzoic acid
SMILESNc1ncc(NC(=S)Nc2ccc(C(=O)O)cc2)c(=O)[nH]1
InChIInChI=1S/C12H11N5O3S/c13-11-14-5-8(9(18)17-11)16-12(21)15-7-3-1-6(2-4-7)10(19)20/h1-5H,(H,19,20)(H2,15,16,21)(H3,13,14,17,18)
InChIKeyBJKCORPTJXNGHT-UHFFFAOYSA-N
MW305.32 g/mol
LogP0.86
Rot. Bonds3

About 4-[(2-amino-6-oxo-1H-pyrimidin-5-yl)carbamothioylamino]benzoic acid

4-[(2-amino-6-oxo-1H-pyrimidin-5-yl)carbamothioylamino]benzoic acid (PubChem CID 4270853) has the molecular formula C12H11N5O3S and a molecular weight of 305.32 g/mol. Its IUPAC name is 4-[(2-amino-6-oxo-1H-pyrimidin-5-yl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name4-[(2-amino-6-oxo-1H-pyrimidin-5-yl)carbamothioylamino]benzoic acid
PubChem CID4270853
Molecular FormulaC12H11N5O3S
Molecular Weight305.32 g/mol
Exact Mass305.06
IUPAC Name4-[(2-amino-6-oxo-1H-pyrimidin-5-yl)carbamothioylamino]benzoic acid
SMILESNc1ncc(NC(=S)Nc2ccc(C(=O)O)cc2)c(=O)[nH]1
InChIInChI=1S/C12H11N5O3S/c13-11-14-5-8(9(18)17-11)16-12(21)15-7-3-1-6(2-4-7)10(19)20/h1-5H,(H,19,20)(H2,15,16,21)(H3,13,14,17,18)
InChIKeyBJKCORPTJXNGHT-UHFFFAOYSA-N
XLogP0.86
TPSA133.13 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 50.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-carboxyphenyl)carbamothioylamino]benzoic acid
CID 110193653
ethane;4-(methylcarbamothioylamino)benzoic acid
CID 143850051
4-(2-amino-1H-imidazol-5-yl)benzoic acid;hydrochloride
CID 69483664
4-[3-(2-amino-6-oxo-1H-purin-9-yl)propanoylamino]benzoic acid
CID 135515441
4-(pyridine-4-carbothioylamino)benzoic acid
CID 25218867
2-amino-5-(4-methoxyanilino)-1H-pyrimidin-6-one
CID 91621943
4-[3-(2-amino-4-oxo-3H-pteridin-6-yl)propylamino]benzoic acid
CID 135481227
4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 135496624
4-[(pyridine-4-carbonylamino)carbamothioylamino]benzoic acid
CID 5138414
4-aminobenzoic acid;2-amino-6-methyl-3H-pteridin-4-one
CID 157066962
4-[[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetyl]amino]benzoic acid
CID 19316379
5-[(4-methylphenyl)carbamothioylamino]pyridine-3-carboxylic acid
CID 146674947

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-6-oxo-1H-pyrimidin-5-yl)carbamothioylamino]benzoic acid?
The IUPAC name of 4-[(2-amino-6-oxo-1H-pyrimidin-5-yl)carbamothioylamino]benzoic acid (CID 4270853) is 4-[(2-amino-6-oxo-1H-pyrimidin-5-yl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 4-[(2-amino-6-oxo-1H-pyrimidin-5-yl)carbamothioylamino]benzoic acid?
The canonical SMILES for 4-[(2-amino-6-oxo-1H-pyrimidin-5-yl)carbamothioylamino]benzoic acid is Nc1ncc(NC(=S)Nc2ccc(C(=O)O)cc2)c(=O)[nH]1.
What is the InChIKey of 4-[(2-amino-6-oxo-1H-pyrimidin-5-yl)carbamothioylamino]benzoic acid?
The InChIKey is BJKCORPTJXNGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O3S/c13-11-14-5-8(9(18)17-11)16-12(21)15-7-3-1-6(2-4-7)10(19)20/h1-5H,(H,19,20)(H2,15,16,21)(H3,13,14,17,18).
What are the key properties of 4-[(2-amino-6-oxo-1H-pyrimidin-5-yl)carbamothioylamino]benzoic acid?
4-[(2-amino-6-oxo-1H-pyrimidin-5-yl)carbamothioylamino]benzoic acid has a molecular weight of 305.32 g/mol, XLogP of 0.86, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-6-oxo-1H-pyrimidin-5-yl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 4270853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).