2-hydroxy-4-(phenylcarbamothioylamino)benzoic acid

C14H12N2O3S — CID 670881

IUPAC2-hydroxy-4-(phenylcarbamothioylamino)benzoic acid
SMILESO=C(O)c1ccc(NC(=S)Nc2ccccc2)cc1O
InChIInChI=1S/C14H12N2O3S/c17-12-8-10(6-7-11(12)13(18)19)16-14(20)15-9-4-2-1-3-5-9/h1-8,17H,(H,18,19)(H2,15,16,20)
InChIKeyQIYIZFXGUVHGKZ-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.90
Rot. Bonds3

About 2-hydroxy-4-(phenylcarbamothioylamino)benzoic acid

2-hydroxy-4-(phenylcarbamothioylamino)benzoic acid (PubChem CID 670881) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is 2-hydroxy-4-(phenylcarbamothioylamino)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-(phenylcarbamothioylamino)benzoic acid
PubChem CID670881
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name2-hydroxy-4-(phenylcarbamothioylamino)benzoic acid
SMILESO=C(O)c1ccc(NC(=S)Nc2ccccc2)cc1O
InChIInChI=1S/C14H12N2O3S/c17-12-8-10(6-7-11(12)13(18)19)16-14(20)15-9-4-2-1-3-5-9/h1-8,17H,(H,18,19)(H2,15,16,20)
InChIKeyQIYIZFXGUVHGKZ-UHFFFAOYSA-N
XLogP2.90
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.90
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

calcium 4-benzamido-2-hydroxybenzoic acid
CID 54607902
4-benzamidosalicylic acid, calcium salt
CID 126959845
calcium;4-benzamido-2-hydroxybenzoic acid;hydride
CID 173372748
2-hydroxy-4-[(pyridine-4-carbonylamino)carbamothioylamino]benzoic acid
CID 3758320
4-(dodecylcarbamothioylamino)-2-hydroxybenzoic acid
CID 139668363
2-hydroxy-4-[(2-iodophenyl)carbamoylamino]benzoic acid
CID 61186270
4-[(3,4-dimethoxybenzoyl)carbamothioylamino]-2-hydroxybenzoic acid
CID 28688479
4-[[3-[(4-carboxy-3-hydroxyphenyl)carbamoyl]-2,5-dihydroxybenzoyl]amino]-2-hydroxybenzoic acid
CID 156760534
N-[4-(phenylcarbamothioylamino)phenyl]benzamide
CID 17235348
2-hydroxy-4-(3-phenoxypropanoylamino)benzoic acid
CID 108806972
2-hydroxy-4-(2-phenylethoxycarbonylamino)benzoic acid
CID 19001014
2-hydroxy-4-(pyrrolidine-1-carbonylamino)benzoic acid
CID 61189115

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-(phenylcarbamothioylamino)benzoic acid?
The IUPAC name of 2-hydroxy-4-(phenylcarbamothioylamino)benzoic acid (CID 670881) is 2-hydroxy-4-(phenylcarbamothioylamino)benzoic acid.
What is the SMILES notation for 2-hydroxy-4-(phenylcarbamothioylamino)benzoic acid?
The canonical SMILES for 2-hydroxy-4-(phenylcarbamothioylamino)benzoic acid is O=C(O)c1ccc(NC(=S)Nc2ccccc2)cc1O.
What is the InChIKey of 2-hydroxy-4-(phenylcarbamothioylamino)benzoic acid?
The InChIKey is QIYIZFXGUVHGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c17-12-8-10(6-7-11(12)13(18)19)16-14(20)15-9-4-2-1-3-5-9/h1-8,17H,(H,18,19)(H2,15,16,20).
What are the key properties of 2-hydroxy-4-(phenylcarbamothioylamino)benzoic acid?
2-hydroxy-4-(phenylcarbamothioylamino)benzoic acid has a molecular weight of 288.33 g/mol, XLogP of 2.90, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-(phenylcarbamothioylamino)benzoic acid is sourced from PubChem (CID 670881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).