1-benzyl-3-(4-benzyl-[1,2,4]thiadiazolo[2,3-a]benzimidazol-2-ylidene)urea

C23H19N5OS — CID 2748860

IUPAC1-benzyl-3-(4-benzyl-[1,2,4]thiadiazolo[2,3-a]benzimidazol-2-ylidene)urea
SMILESO=C(N=c1nc2n(Cc3ccccc3)c3ccccc3n2s1)NCc1ccccc1
InChIInChI=1S/C23H19N5OS/c29-21(24-15-17-9-3-1-4-10-17)25-22-26-23-27(16-18-11-5-2-6-12-18)19-13-7-8-14-20(19)28(23)30-22/h1-14H,15-16H2,(H,24,29)
InChIKeyORLWVXTZZCWHSG-UHFFFAOYSA-N
MW413.51 g/mol
LogP4.21
Rot. Bonds4

About 1-benzyl-3-(4-benzyl-[1,2,4]thiadiazolo[2,3-a]benzimidazol-2-ylidene)urea

1-benzyl-3-(4-benzyl-[1,2,4]thiadiazolo[2,3-a]benzimidazol-2-ylidene)urea (PubChem CID 2748860) has the molecular formula C23H19N5OS and a molecular weight of 413.51 g/mol. Its IUPAC name is 1-benzyl-3-(4-benzyl-[1,2,4]thiadiazolo[2,3-a]benzimidazol-2-ylidene)urea.

Molecular Properties

Compound Name1-benzyl-3-(4-benzyl-[1,2,4]thiadiazolo[2,3-a]benzimidazol-2-ylidene)urea
PubChem CID2748860
Molecular FormulaC23H19N5OS
Molecular Weight413.51 g/mol
Exact Mass413.13
IUPAC Name1-benzyl-3-(4-benzyl-[1,2,4]thiadiazolo[2,3-a]benzimidazol-2-ylidene)urea
SMILESO=C(N=c1nc2n(Cc3ccccc3)c3ccccc3n2s1)NCc1ccccc1
InChIInChI=1S/C23H19N5OS/c29-21(24-15-17-9-3-1-4-10-17)25-22-26-23-27(16-18-11-5-2-6-12-18)19-13-7-8-14-20(19)28(23)30-22/h1-14H,15-16H2,(H,24,29)
InChIKeyORLWVXTZZCWHSG-UHFFFAOYSA-N
XLogP4.21
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_N_5A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-benzyl-[1,2,4]thiadiazolo[2,3-a]benzimidazol-2-ylidene)urea?
The IUPAC name of 1-benzyl-3-(4-benzyl-[1,2,4]thiadiazolo[2,3-a]benzimidazol-2-ylidene)urea (CID 2748860) is 1-benzyl-3-(4-benzyl-[1,2,4]thiadiazolo[2,3-a]benzimidazol-2-ylidene)urea.
What is the SMILES notation for 1-benzyl-3-(4-benzyl-[1,2,4]thiadiazolo[2,3-a]benzimidazol-2-ylidene)urea?
The canonical SMILES for 1-benzyl-3-(4-benzyl-[1,2,4]thiadiazolo[2,3-a]benzimidazol-2-ylidene)urea is O=C(N=c1nc2n(Cc3ccccc3)c3ccccc3n2s1)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-(4-benzyl-[1,2,4]thiadiazolo[2,3-a]benzimidazol-2-ylidene)urea?
The InChIKey is ORLWVXTZZCWHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5OS/c29-21(24-15-17-9-3-1-4-10-17)25-22-26-23-27(16-18-11-5-2-6-12-18)19-13-7-8-14-20(19)28(23)30-22/h1-14H,15-16H2,(H,24,29).
What are the key properties of 1-benzyl-3-(4-benzyl-[1,2,4]thiadiazolo[2,3-a]benzimidazol-2-ylidene)urea?
1-benzyl-3-(4-benzyl-[1,2,4]thiadiazolo[2,3-a]benzimidazol-2-ylidene)urea has a molecular weight of 413.51 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-benzyl-[1,2,4]thiadiazolo[2,3-a]benzimidazol-2-ylidene)urea is sourced from PubChem (CID 2748860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).