methyl 4-(aminocarbamothioylamino)benzoate

C9H11N3O2S — CID 726354

IUPACmethyl 4-(aminocarbamothioylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=S)NN)cc1
InChIInChI=1S/C9H11N3O2S/c1-14-8(13)6-2-4-7(5-3-6)11-9(15)12-10/h2-5H,10H2,1H3,(H2,11,12,15)
InChIKeyQPMNNWNPDOTBNY-UHFFFAOYSA-N
MW225.27 g/mol
LogP0.63
Rot. Bonds2

About methyl 4-(aminocarbamothioylamino)benzoate

methyl 4-(aminocarbamothioylamino)benzoate (PubChem CID 726354) has the molecular formula C9H11N3O2S and a molecular weight of 225.27 g/mol. Its IUPAC name is methyl 4-(aminocarbamothioylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-(aminocarbamothioylamino)benzoate
PubChem CID726354
Molecular FormulaC9H11N3O2S
Molecular Weight225.27 g/mol
Exact Mass225.06
IUPAC Namemethyl 4-(aminocarbamothioylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=S)NN)cc1
InChIInChI=1S/C9H11N3O2S/c1-14-8(13)6-2-4-7(5-3-6)11-9(15)12-10/h2-5H,10H2,1H3,(H2,11,12,15)
InChIKeyQPMNNWNPDOTBNY-UHFFFAOYSA-N
XLogP0.63
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(aminocarbamothioylamino)benzoate?
The IUPAC name of methyl 4-(aminocarbamothioylamino)benzoate (CID 726354) is methyl 4-(aminocarbamothioylamino)benzoate.
What is the SMILES notation for methyl 4-(aminocarbamothioylamino)benzoate?
The canonical SMILES for methyl 4-(aminocarbamothioylamino)benzoate is COC(=O)c1ccc(NC(=S)NN)cc1.
What is the InChIKey of methyl 4-(aminocarbamothioylamino)benzoate?
The InChIKey is QPMNNWNPDOTBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2S/c1-14-8(13)6-2-4-7(5-3-6)11-9(15)12-10/h2-5H,10H2,1H3,(H2,11,12,15).
What are the key properties of methyl 4-(aminocarbamothioylamino)benzoate?
methyl 4-(aminocarbamothioylamino)benzoate has a molecular weight of 225.27 g/mol, XLogP of 0.63, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(aminocarbamothioylamino)benzoate is sourced from PubChem (CID 726354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).