[2-(carboxycarbamothioylamino)phenyl]carbamothioylcarbamic acid

C10H10N4O4S2 — CID 19037314

IUPAC[2-(carboxycarbamothioylamino)phenyl]carbamothioylcarbamic acid
SMILESO=C(O)NC(=S)Nc1ccccc1NC(=S)NC(=O)O
InChIInChI=1S/C10H10N4O4S2/c15-9(16)13-7(19)11-5-3-1-2-4-6(5)12-8(20)14-10(17)18/h1-4H,(H,15,16)(H,17,18)(H2,11,13,19)(H2,12,14,20)
InChIKeySULNJDLELCTZSX-UHFFFAOYSA-N
MW314.35 g/mol
LogP1.62
Rot. Bonds2

About [2-(carboxycarbamothioylamino)phenyl]carbamothioylcarbamic acid

[2-(carboxycarbamothioylamino)phenyl]carbamothioylcarbamic acid (PubChem CID 19037314) has the molecular formula C10H10N4O4S2 and a molecular weight of 314.35 g/mol. Its IUPAC name is [2-(carboxycarbamothioylamino)phenyl]carbamothioylcarbamic acid.

Molecular Properties

Compound Name[2-(carboxycarbamothioylamino)phenyl]carbamothioylcarbamic acid
PubChem CID19037314
Molecular FormulaC10H10N4O4S2
Molecular Weight314.35 g/mol
Exact Mass314.01
IUPAC Name[2-(carboxycarbamothioylamino)phenyl]carbamothioylcarbamic acid
SMILESO=C(O)NC(=S)Nc1ccccc1NC(=S)NC(=O)O
InChIInChI=1S/C10H10N4O4S2/c15-9(16)13-7(19)11-5-3-1-2-4-6(5)12-8(20)14-10(17)18/h1-4H,(H,15,16)(H,17,18)(H2,11,13,19)(H2,12,14,20)
InChIKeySULNJDLELCTZSX-UHFFFAOYSA-N
XLogP1.62
TPSA122.72 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.35
LogP ≤ 51.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(carboxycarbamothioylamino)phenyl]carbamothioylcarbamic acid?
The IUPAC name of [2-(carboxycarbamothioylamino)phenyl]carbamothioylcarbamic acid (CID 19037314) is [2-(carboxycarbamothioylamino)phenyl]carbamothioylcarbamic acid.
What is the SMILES notation for [2-(carboxycarbamothioylamino)phenyl]carbamothioylcarbamic acid?
The canonical SMILES for [2-(carboxycarbamothioylamino)phenyl]carbamothioylcarbamic acid is O=C(O)NC(=S)Nc1ccccc1NC(=S)NC(=O)O.
What is the InChIKey of [2-(carboxycarbamothioylamino)phenyl]carbamothioylcarbamic acid?
The InChIKey is SULNJDLELCTZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O4S2/c15-9(16)13-7(19)11-5-3-1-2-4-6(5)12-8(20)14-10(17)18/h1-4H,(H,15,16)(H,17,18)(H2,11,13,19)(H2,12,14,20).
What are the key properties of [2-(carboxycarbamothioylamino)phenyl]carbamothioylcarbamic acid?
[2-(carboxycarbamothioylamino)phenyl]carbamothioylcarbamic acid has a molecular weight of 314.35 g/mol, XLogP of 1.62, 2 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carboxycarbamothioylamino)phenyl]carbamothioylcarbamic acid is sourced from PubChem (CID 19037314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).