[(S)-(3-oxo-4H-quinoxalin-2-yl)-phenylmethyl] N'-(4-methylphenyl)-N-phenylcarbamimidothioate

C29H24N4OS — CID 27046956

IUPAC[(S)-(3-oxo-4H-quinoxalin-2-yl)-phenylmethyl] N'-(4-methylphenyl)-N-phenylcarbamimidothioate
SMILESCc1ccc(/N=C(\Nc2ccccc2)S[C@@H](c2ccccc2)c2nc3ccccc3[nH]c2=O)cc1
InChIInChI=1S/C29H24N4OS/c1-20-16-18-23(19-17-20)31-29(30-22-12-6-3-7-13-22)35-27(21-10-4-2-5-11-21)26-28(34)33-25-15-9-8-14-24(25)32-26/h2-19,27H,1H3,(H,30,31)(H,33,34)/t27-/m0/s1
InChIKeySVLMMWJFOUPJJD-MHZLTWQESA-N
MW476.61 g/mol
LogP6.85
Rot. Bonds5

About [(S)-(3-oxo-4H-quinoxalin-2-yl)-phenylmethyl] N'-(4-methylphenyl)-N-phenylcarbamimidothioate

[(S)-(3-oxo-4H-quinoxalin-2-yl)-phenylmethyl] N'-(4-methylphenyl)-N-phenylcarbamimidothioate (PubChem CID 27046956) has the molecular formula C29H24N4OS and a molecular weight of 476.61 g/mol. Its IUPAC name is [(S)-(3-oxo-4H-quinoxalin-2-yl)-phenylmethyl] N'-(4-methylphenyl)-N-phenylcarbamimidothioate.

Molecular Properties

Compound Name[(S)-(3-oxo-4H-quinoxalin-2-yl)-phenylmethyl] N'-(4-methylphenyl)-N-phenylcarbamimidothioate
PubChem CID27046956
Molecular FormulaC29H24N4OS
Molecular Weight476.61 g/mol
Exact Mass476.17
IUPAC Name[(S)-(3-oxo-4H-quinoxalin-2-yl)-phenylmethyl] N'-(4-methylphenyl)-N-phenylcarbamimidothioate
SMILESCc1ccc(/N=C(\Nc2ccccc2)S[C@@H](c2ccccc2)c2nc3ccccc3[nH]c2=O)cc1
InChIInChI=1S/C29H24N4OS/c1-20-16-18-23(19-17-20)31-29(30-22-12-6-3-7-13-22)35-27(21-10-4-2-5-11-21)26-28(34)33-25-15-9-8-14-24(25)32-26/h2-19,27H,1H3,(H,30,31)(H,33,34)/t27-/m0/s1
InChIKeySVLMMWJFOUPJJD-MHZLTWQESA-N
XLogP6.85
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.61
LogP ≤ 56.85
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
[(R)-(3-oxo-4H-quinoxalin-2-yl)-phenylmethyl] N,N'-diphenylcarbamimidothioate
CID 27153620
3-[(4-methylanilino)-phenylmethyl]-1H-quinoxalin-2-one
CID 3524572
[3-(diethylamino)-2,3-dioxo-1-phenylpropyl] N'-(4-methylphenyl)-N-phenylcarbamimidothioate
CID 5067376
1-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-3-phenylurea
CID 46390482
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide;hydrochloride
CID 163329363
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-(4-methylphenyl)acetamide
CID 84830739
2-(3-oxo-4H-quinoxalin-2-yl)butanoate
CID 57348314
N-(3-methylphenyl)-3-oxo-4H-quinoxaline-2-carboxamide
CID 53016080
N-(4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135450400
1-(1H-benzimidazol-2-ylamino)-3-(4-methylphenyl)urea
CID 27165351
3-(2-acetyl-3-hydroxy-1-phenylbutyl)-1H-quinoxalin-2-one
CID 148978696

Frequently Asked Questions

What is the IUPAC name of [(S)-(3-oxo-4H-quinoxalin-2-yl)-phenylmethyl] N'-(4-methylphenyl)-N-phenylcarbamimidothioate?
The IUPAC name of [(S)-(3-oxo-4H-quinoxalin-2-yl)-phenylmethyl] N'-(4-methylphenyl)-N-phenylcarbamimidothioate (CID 27046956) is [(S)-(3-oxo-4H-quinoxalin-2-yl)-phenylmethyl] N'-(4-methylphenyl)-N-phenylcarbamimidothioate.
What is the SMILES notation for [(S)-(3-oxo-4H-quinoxalin-2-yl)-phenylmethyl] N'-(4-methylphenyl)-N-phenylcarbamimidothioate?
The canonical SMILES for [(S)-(3-oxo-4H-quinoxalin-2-yl)-phenylmethyl] N'-(4-methylphenyl)-N-phenylcarbamimidothioate is Cc1ccc(/N=C(\Nc2ccccc2)S[C@@H](c2ccccc2)c2nc3ccccc3[nH]c2=O)cc1.
What is the InChIKey of [(S)-(3-oxo-4H-quinoxalin-2-yl)-phenylmethyl] N'-(4-methylphenyl)-N-phenylcarbamimidothioate?
The InChIKey is SVLMMWJFOUPJJD-MHZLTWQESA-N. The full InChI is InChI=1S/C29H24N4OS/c1-20-16-18-23(19-17-20)31-29(30-22-12-6-3-7-13-22)35-27(21-10-4-2-5-11-21)26-28(34)33-25-15-9-8-14-24(25)32-26/h2-19,27H,1H3,(H,30,31)(H,33,34)/t27-/m0/s1.
What are the key properties of [(S)-(3-oxo-4H-quinoxalin-2-yl)-phenylmethyl] N'-(4-methylphenyl)-N-phenylcarbamimidothioate?
[(S)-(3-oxo-4H-quinoxalin-2-yl)-phenylmethyl] N'-(4-methylphenyl)-N-phenylcarbamimidothioate has a molecular weight of 476.61 g/mol, XLogP of 6.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-(3-oxo-4H-quinoxalin-2-yl)-phenylmethyl] N'-(4-methylphenyl)-N-phenylcarbamimidothioate is sourced from PubChem (CID 27046956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).