4-[aminocarbamothioyl-(methylideneamino)amino]benzoic acid

C9H10N4O2S — CID 89359439

IUPAC4-[aminocarbamothioyl-(methylideneamino)amino]benzoic acid
SMILESC=NN(C(=S)NN)c1ccc(C(=O)O)cc1
InChIInChI=1S/C9H10N4O2S/c1-11-13(9(16)12-10)7-4-2-6(3-5-7)8(14)15/h2-5H,1,10H2,(H,12,16)(H,14,15)
InChIKeyZKHGIYORPMDDRP-UHFFFAOYSA-N
MW238.27 g/mol
LogP0.56
Rot. Bonds3

About 4-[aminocarbamothioyl-(methylideneamino)amino]benzoic acid

4-[aminocarbamothioyl-(methylideneamino)amino]benzoic acid (PubChem CID 89359439) has the molecular formula C9H10N4O2S and a molecular weight of 238.27 g/mol. Its IUPAC name is 4-[aminocarbamothioyl-(methylideneamino)amino]benzoic acid.

Molecular Properties

Compound Name4-[aminocarbamothioyl-(methylideneamino)amino]benzoic acid
PubChem CID89359439
Molecular FormulaC9H10N4O2S
Molecular Weight238.27 g/mol
Exact Mass238.05
IUPAC Name4-[aminocarbamothioyl-(methylideneamino)amino]benzoic acid
SMILESC=NN(C(=S)NN)c1ccc(C(=O)O)cc1
InChIInChI=1S/C9H10N4O2S/c1-11-13(9(16)12-10)7-4-2-6(3-5-7)8(14)15/h2-5H,1,10H2,(H,12,16)(H,14,15)
InChIKeyZKHGIYORPMDDRP-UHFFFAOYSA-N
XLogP0.56
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

4-[methyl-(methylideneamino)amino]benzoic acid
CID 142616286
N-[3-[aminocarbamothioyl-(methylideneamino)amino]phenyl]acetamide
CID 89359427
ethene;terephthalic acid
CID 18755810
terephthalic acid
CID 160582437
chromium;terephthalic acid
CID 87187082
terephthalic acid;dihydrofluoride
CID 70485309
bismuthane;terephthalic acid
CID 173299583
CID 69397190
CID 69397190
4-(dimethylamino)benzoic acid;hydrochloride
CID 67236590
4-[hydroxy(methylamino)amino]benzoic acid
CID 163151352
4-[carbamoyl(sulfanyl)amino]benzoic acid
CID 57145300
(3,4-dichlorophenyl)-(methylideneamino)carbamic acid
CID 172861068

Frequently Asked Questions

What is the IUPAC name of 4-[aminocarbamothioyl-(methylideneamino)amino]benzoic acid?
The IUPAC name of 4-[aminocarbamothioyl-(methylideneamino)amino]benzoic acid (CID 89359439) is 4-[aminocarbamothioyl-(methylideneamino)amino]benzoic acid.
What is the SMILES notation for 4-[aminocarbamothioyl-(methylideneamino)amino]benzoic acid?
The canonical SMILES for 4-[aminocarbamothioyl-(methylideneamino)amino]benzoic acid is C=NN(C(=S)NN)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[aminocarbamothioyl-(methylideneamino)amino]benzoic acid?
The InChIKey is ZKHGIYORPMDDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2S/c1-11-13(9(16)12-10)7-4-2-6(3-5-7)8(14)15/h2-5H,1,10H2,(H,12,16)(H,14,15).
What are the key properties of 4-[aminocarbamothioyl-(methylideneamino)amino]benzoic acid?
4-[aminocarbamothioyl-(methylideneamino)amino]benzoic acid has a molecular weight of 238.27 g/mol, XLogP of 0.56, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[aminocarbamothioyl-(methylideneamino)amino]benzoic acid is sourced from PubChem (CID 89359439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).