9-[4-(aminocarbamothioylamino)-2-carboxyphenyl]-6-oxoxanthen-3-olate

C21H14N3O5S- — CID 71774705

IUPAC9-[4-(aminocarbamothioylamino)-2-carboxyphenyl]-6-oxoxanthen-3-olate
SMILESNNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc([O-])ccc23)c(C(=O)O)c1
InChIInChI=1S/C21H15N3O5S/c22-24-21(30)23-10-1-4-13(16(7-10)20(27)28)19-14-5-2-11(25)8-17(14)29-18-9-12(26)3-6-15(18)19/h1-9,25H,22H2,(H,27,28)(H2,23,24,30)/p-1
InChIKeyMEUCHQDLZYLNQY-UHFFFAOYSA-M
MW420.43 g/mol
LogP2.50
Rot. Bonds3

About 9-[4-(aminocarbamothioylamino)-2-carboxyphenyl]-6-oxoxanthen-3-olate

9-[4-(aminocarbamothioylamino)-2-carboxyphenyl]-6-oxoxanthen-3-olate (PubChem CID 71774705) has the molecular formula C21H14N3O5S- and a molecular weight of 420.43 g/mol. Its IUPAC name is 9-[4-(aminocarbamothioylamino)-2-carboxyphenyl]-6-oxoxanthen-3-olate.

Molecular Properties

Compound Name9-[4-(aminocarbamothioylamino)-2-carboxyphenyl]-6-oxoxanthen-3-olate
PubChem CID71774705
Molecular FormulaC21H14N3O5S-
Molecular Weight420.43 g/mol
Exact Mass420.07
IUPAC Name9-[4-(aminocarbamothioylamino)-2-carboxyphenyl]-6-oxoxanthen-3-olate
SMILESNNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc([O-])ccc23)c(C(=O)O)c1
InChIInChI=1S/C21H15N3O5S/c22-24-21(30)23-10-1-4-13(16(7-10)20(27)28)19-14-5-2-11(25)8-17(14)29-18-9-12(26)3-6-15(18)19/h1-9,25H,22H2,(H,27,28)(H2,23,24,30)/p-1
InChIKeyMEUCHQDLZYLNQY-UHFFFAOYSA-M
XLogP2.50
TPSA140.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

9-[2-carboxy-4-(2-sulfanylethylcarbamothioylamino)phenyl]-6-oxoxanthen-3-olate
CID 101432956
9-[4-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-2-carboxyphenyl]-6-oxoxanthen-3-olate
CID 102095945
5-[(4-dihydroxyarsanylphenyl)carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 140666457
9-(5-amino-2-carboxyphenyl)-6-oxoxanthen-3-olate
CID 59227798
5-(6-aminohexylcarbamothioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 162778741
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(4-sulfamoylphenyl)methylcarbamothioylamino]benzoic acid
CID 11467281
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(3-methylbutylcarbamothioylamino)benzoic acid
CID 88890510
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(4-oxopentan-2-ylcarbamothioylamino)benzoic acid
CID 90143795
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(octadecylcarbamothioylamino)benzoic acid
CID 4293820
9-(4-amino-3-carboxyphenyl)-6-oxoxanthen-3-olate
CID 54712934
5-(ethanethioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;fluoro-methyl-tritio-λ3-iodane
CID 159137947
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamothioylamino]benzoic acid
CID 89049917

Frequently Asked Questions

What is the IUPAC name of 9-[4-(aminocarbamothioylamino)-2-carboxyphenyl]-6-oxoxanthen-3-olate?
The IUPAC name of 9-[4-(aminocarbamothioylamino)-2-carboxyphenyl]-6-oxoxanthen-3-olate (CID 71774705) is 9-[4-(aminocarbamothioylamino)-2-carboxyphenyl]-6-oxoxanthen-3-olate.
What is the SMILES notation for 9-[4-(aminocarbamothioylamino)-2-carboxyphenyl]-6-oxoxanthen-3-olate?
The canonical SMILES for 9-[4-(aminocarbamothioylamino)-2-carboxyphenyl]-6-oxoxanthen-3-olate is NNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc([O-])ccc23)c(C(=O)O)c1.
What is the InChIKey of 9-[4-(aminocarbamothioylamino)-2-carboxyphenyl]-6-oxoxanthen-3-olate?
The InChIKey is MEUCHQDLZYLNQY-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H15N3O5S/c22-24-21(30)23-10-1-4-13(16(7-10)20(27)28)19-14-5-2-11(25)8-17(14)29-18-9-12(26)3-6-15(18)19/h1-9,25H,22H2,(H,27,28)(H2,23,24,30)/p-1.
What are the key properties of 9-[4-(aminocarbamothioylamino)-2-carboxyphenyl]-6-oxoxanthen-3-olate?
9-[4-(aminocarbamothioylamino)-2-carboxyphenyl]-6-oxoxanthen-3-olate has a molecular weight of 420.43 g/mol, XLogP of 2.50, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(aminocarbamothioylamino)-2-carboxyphenyl]-6-oxoxanthen-3-olate is sourced from PubChem (CID 71774705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).