[(R)-(3-oxo-4H-quinoxalin-2-yl)-phenylmethyl] N,N'-diphenylcarbamimidothioate

C28H22N4OS — CID 27153620

IUPAC[(R)-(3-oxo-4H-quinoxalin-2-yl)-phenylmethyl] N,N'-diphenylcarbamimidothioate
SMILESO=c1[nH]c2ccccc2nc1[C@H](S/C(=N/c1ccccc1)Nc1ccccc1)c1ccccc1
InChIInChI=1S/C28H22N4OS/c33-27-25(31-23-18-10-11-19-24(23)32-27)26(20-12-4-1-5-13-20)34-28(29-21-14-6-2-7-15-21)30-22-16-8-3-9-17-22/h1-19,26H,(H,29,30)(H,32,33)/t26-/m1/s1
InChIKeyDTBPMZJOWNUBGG-AREMUKBSSA-N
MW462.58 g/mol
LogP6.55
Rot. Bonds5

About [(R)-(3-oxo-4H-quinoxalin-2-yl)-phenylmethyl] N,N'-diphenylcarbamimidothioate

[(R)-(3-oxo-4H-quinoxalin-2-yl)-phenylmethyl] N,N'-diphenylcarbamimidothioate (PubChem CID 27153620) has the molecular formula C28H22N4OS and a molecular weight of 462.58 g/mol. Its IUPAC name is [(R)-(3-oxo-4H-quinoxalin-2-yl)-phenylmethyl] N,N'-diphenylcarbamimidothioate.

Molecular Properties

Compound Name[(R)-(3-oxo-4H-quinoxalin-2-yl)-phenylmethyl] N,N'-diphenylcarbamimidothioate
PubChem CID27153620
Molecular FormulaC28H22N4OS
Molecular Weight462.58 g/mol
Exact Mass462.15
IUPAC Name[(R)-(3-oxo-4H-quinoxalin-2-yl)-phenylmethyl] N,N'-diphenylcarbamimidothioate
SMILESO=c1[nH]c2ccccc2nc1[C@H](S/C(=N/c1ccccc1)Nc1ccccc1)c1ccccc1
InChIInChI=1S/C28H22N4OS/c33-27-25(31-23-18-10-11-19-24(23)32-27)26(20-12-4-1-5-13-20)34-28(29-21-14-6-2-7-15-21)30-22-16-8-3-9-17-22/h1-19,26H,(H,29,30)(H,32,33)/t26-/m1/s1
InChIKeyDTBPMZJOWNUBGG-AREMUKBSSA-N
XLogP6.55
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.58
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(3-oxo-4H-quinoxalin-2-yl)-phenylmethyl] N'-(4-methylphenyl)-N-phenylcarbamimidothioate
CID 4087069
[(S)-(3-oxo-4H-quinoxalin-2-yl)-phenylmethyl] N'-(4-methylphenyl)-N-phenylcarbamimidothioate
CID 27046956
3-[(4-methylanilino)-phenylmethyl]-1H-quinoxalin-2-one
CID 3524572
1-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-3-phenylurea
CID 46390482
3-[(phenylhydrazinylidene)methyl]-1H-quinoxalin-2-one
CID 137201303
3-(2-acetyl-3-hydroxy-1-phenylbutyl)-1H-quinoxalin-2-one
CID 148978696
3-[(S)-(4-bromophenyl)-chloromethyl]-1H-quinoxalin-2-one
CID 40543846
3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-quinoxalin-2-one
CID 175542430
2-methoxy-N-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]benzamide
CID 46390444
N-[4-[(3-oxo-4H-quinoxalin-2-yl)methyl]phenyl]acetamide
CID 15531658
N'-(1H-benzimidazol-2-ylsulfanyl)-N-phenylbutanediamide
CID 88644572
(2Z)-2-(3-oxo-4H-quinoxalin-2-yl)-2-(phenylhydrazinylidene)acetaldehyde
CID 135548597

Frequently Asked Questions

What is the IUPAC name of [(R)-(3-oxo-4H-quinoxalin-2-yl)-phenylmethyl] N,N'-diphenylcarbamimidothioate?
The IUPAC name of [(R)-(3-oxo-4H-quinoxalin-2-yl)-phenylmethyl] N,N'-diphenylcarbamimidothioate (CID 27153620) is [(R)-(3-oxo-4H-quinoxalin-2-yl)-phenylmethyl] N,N'-diphenylcarbamimidothioate.
What is the SMILES notation for [(R)-(3-oxo-4H-quinoxalin-2-yl)-phenylmethyl] N,N'-diphenylcarbamimidothioate?
The canonical SMILES for [(R)-(3-oxo-4H-quinoxalin-2-yl)-phenylmethyl] N,N'-diphenylcarbamimidothioate is O=c1[nH]c2ccccc2nc1[C@H](S/C(=N/c1ccccc1)Nc1ccccc1)c1ccccc1.
What is the InChIKey of [(R)-(3-oxo-4H-quinoxalin-2-yl)-phenylmethyl] N,N'-diphenylcarbamimidothioate?
The InChIKey is DTBPMZJOWNUBGG-AREMUKBSSA-N. The full InChI is InChI=1S/C28H22N4OS/c33-27-25(31-23-18-10-11-19-24(23)32-27)26(20-12-4-1-5-13-20)34-28(29-21-14-6-2-7-15-21)30-22-16-8-3-9-17-22/h1-19,26H,(H,29,30)(H,32,33)/t26-/m1/s1.
What are the key properties of [(R)-(3-oxo-4H-quinoxalin-2-yl)-phenylmethyl] N,N'-diphenylcarbamimidothioate?
[(R)-(3-oxo-4H-quinoxalin-2-yl)-phenylmethyl] N,N'-diphenylcarbamimidothioate has a molecular weight of 462.58 g/mol, XLogP of 6.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-(3-oxo-4H-quinoxalin-2-yl)-phenylmethyl] N,N'-diphenylcarbamimidothioate is sourced from PubChem (CID 27153620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).