1-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-3-phenylurea

C22H18N4O2S — CID 46390482

IUPAC1-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(SCc2nc3ccccc3[nH]c2=O)cc1
InChIInChI=1S/C22H18N4O2S/c27-21-20(25-18-8-4-5-9-19(18)26-21)14-29-17-12-10-16(11-13-17)24-22(28)23-15-6-2-1-3-7-15/h1-13H,14H2,(H,26,27)(H2,23,24,28)
InChIKeyZHINWFUQOSONSF-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.86
Rot. Bonds5

About 1-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-3-phenylurea

1-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-3-phenylurea (PubChem CID 46390482) has the molecular formula C22H18N4O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is 1-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-3-phenylurea
PubChem CID46390482
Molecular FormulaC22H18N4O2S
Molecular Weight402.48 g/mol
Exact Mass402.12
IUPAC Name1-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(SCc2nc3ccccc3[nH]c2=O)cc1
InChIInChI=1S/C22H18N4O2S/c27-21-20(25-18-8-4-5-9-19(18)26-21)14-29-17-12-10-16(11-13-17)24-22(28)23-15-6-2-1-3-7-15/h1-13H,14H2,(H,26,27)(H2,23,24,28)
InChIKeyZHINWFUQOSONSF-UHFFFAOYSA-N
XLogP4.86
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-3-phenylurea with MolForge

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Related Compounds

2,6-difluoro-N-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]benzamide
CID 46390470
2-(4-fluorophenyl)-N-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]acetamide
CID 46390468
2-methoxy-N-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]benzamide
CID 46390444
2-(4-fluorophenoxy)-N-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]acetamide
CID 46390480
3-[(2-hydroxyphenyl)sulfanylmethyl]-1H-quinoxalin-2-one
CID 62000689
N-[4-[(3-oxo-4H-quinoxalin-2-yl)methyl]phenyl]acetamide
CID 15531658
N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2,2-dimethylpropanamide
CID 46390418
2-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]propanoic acid
CID 43352484
N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2-ethoxybenzamide
CID 46390416
[(R)-(3-oxo-4H-quinoxalin-2-yl)-phenylmethyl] N,N'-diphenylcarbamimidothioate
CID 27153620
N-phenyl-2-[4-(phenylcarbamoylamino)phenyl]sulfanylacetamide
CID 19712455
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide;hydrochloride
CID 163329363

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-3-phenylurea (CID 46390482) is 1-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1ccc(SCc2nc3ccccc3[nH]c2=O)cc1.
What is the InChIKey of 1-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-3-phenylurea?
The InChIKey is ZHINWFUQOSONSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2S/c27-21-20(25-18-8-4-5-9-19(18)26-21)14-29-17-12-10-16(11-13-17)24-22(28)23-15-6-2-1-3-7-15/h1-13H,14H2,(H,26,27)(H2,23,24,28).
What are the key properties of 1-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-3-phenylurea?
1-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-3-phenylurea has a molecular weight of 402.48 g/mol, XLogP of 4.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-3-phenylurea is sourced from PubChem (CID 46390482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).