N-[[3-(benzoylcarbamothioylamino)phenyl]carbamothioyl]benzamide

C22H18N4O2S2 — CID 3033268

IUPACN-[[3-(benzoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cccc(NC(=S)NC(=O)c2ccccc2)c1)c1ccccc1
InChIInChI=1S/C22H18N4O2S2/c27-19(15-8-3-1-4-9-15)25-21(29)23-17-12-7-13-18(14-17)24-22(30)26-20(28)16-10-5-2-6-11-16/h1-14H,(H2,23,25,27,29)(H2,24,26,28,30)
InChIKeyOQJWOAKDDASRJT-UHFFFAOYSA-N
MW434.55 g/mol
LogP3.94
Rot. Bonds4

About N-[[3-(benzoylcarbamothioylamino)phenyl]carbamothioyl]benzamide

N-[[3-(benzoylcarbamothioylamino)phenyl]carbamothioyl]benzamide (PubChem CID 3033268) has the molecular formula C22H18N4O2S2 and a molecular weight of 434.55 g/mol. Its IUPAC name is N-[[3-(benzoylcarbamothioylamino)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[3-(benzoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
PubChem CID3033268
Molecular FormulaC22H18N4O2S2
Molecular Weight434.55 g/mol
Exact Mass434.09
IUPAC NameN-[[3-(benzoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cccc(NC(=S)NC(=O)c2ccccc2)c1)c1ccccc1
InChIInChI=1S/C22H18N4O2S2/c27-19(15-8-3-1-4-9-15)25-21(29)23-17-12-7-13-18(14-17)24-22(30)26-20(28)16-10-5-2-6-11-16/h1-14H,(H2,23,25,27,29)(H2,24,26,28,30)
InChIKeyOQJWOAKDDASRJT-UHFFFAOYSA-N
XLogP3.94
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.55
LogP ≤ 53.94
H-Bond Donors ≤ 54
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 N-[[3-(benzoylcarbamothioylamino)phenyl]carbamothioyl]benzamide?
The IUPAC name of N-[[3-(benzoylcarbamothioylamino)phenyl]carbamothioyl]benzamide (CID 3033268) is N-[[3-(benzoylcarbamothioylamino)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for N-[[3-(benzoylcarbamothioylamino)phenyl]carbamothioyl]benzamide?
The canonical SMILES for N-[[3-(benzoylcarbamothioylamino)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1cccc(NC(=S)NC(=O)c2ccccc2)c1)c1ccccc1.
What is the InChIKey of N-[[3-(benzoylcarbamothioylamino)phenyl]carbamothioyl]benzamide?
The InChIKey is OQJWOAKDDASRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2S2/c27-19(15-8-3-1-4-9-15)25-21(29)23-17-12-7-13-18(14-17)24-22(30)26-20(28)16-10-5-2-6-11-16/h1-14H,(H2,23,25,27,29)(H2,24,26,28,30).
What are the key properties of N-[[3-(benzoylcarbamothioylamino)phenyl]carbamothioyl]benzamide?
N-[[3-(benzoylcarbamothioylamino)phenyl]carbamothioyl]benzamide has a molecular weight of 434.55 g/mol, XLogP of 3.94, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(benzoylcarbamothioylamino)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 3033268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).