2-[(3-bromophenyl)methylsulfanyl]-4-oxo-6-phenyl-1,3-diazinane-5-carbonitrile

C18H16BrN3OS — CID 73340986

IUPAC2-[(3-bromophenyl)methylsulfanyl]-4-oxo-6-phenyl-1,3-diazinane-5-carbonitrile
SMILESN#CC1C(=O)NC(SCc2cccc(Br)c2)NC1c1ccccc1
InChIInChI=1S/C18H16BrN3OS/c19-14-8-4-5-12(9-14)11-24-18-21-16(13-6-2-1-3-7-13)15(10-20)17(23)22-18/h1-9,15-16,18,21H,11H2,(H,22,23)
InChIKeyWZRKTKCFKZUMSY-UHFFFAOYSA-N
MW402.32 g/mol
LogP3.57
Rot. Bonds4

About 2-[(3-bromophenyl)methylsulfanyl]-4-oxo-6-phenyl-1,3-diazinane-5-carbonitrile

2-[(3-bromophenyl)methylsulfanyl]-4-oxo-6-phenyl-1,3-diazinane-5-carbonitrile (PubChem CID 73340986) has the molecular formula C18H16BrN3OS and a molecular weight of 402.32 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylsulfanyl]-4-oxo-6-phenyl-1,3-diazinane-5-carbonitrile.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylsulfanyl]-4-oxo-6-phenyl-1,3-diazinane-5-carbonitrile
PubChem CID73340986
Molecular FormulaC18H16BrN3OS
Molecular Weight402.32 g/mol
Exact Mass401.02
IUPAC Name2-[(3-bromophenyl)methylsulfanyl]-4-oxo-6-phenyl-1,3-diazinane-5-carbonitrile
SMILESN#CC1C(=O)NC(SCc2cccc(Br)c2)NC1c1ccccc1
InChIInChI=1S/C18H16BrN3OS/c19-14-8-4-5-12(9-14)11-24-18-21-16(13-6-2-1-3-7-13)15(10-20)17(23)22-18/h1-9,15-16,18,21H,11H2,(H,22,23)
InChIKeyWZRKTKCFKZUMSY-UHFFFAOYSA-N
XLogP3.57
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenoxyethyl 2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetate
CID 73328086
6-amino-2-[(3-bromophenyl)methylsulfanyl]-1,3-diazinan-4-one
CID 78223760
2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 84932483
2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]-N-(2-methylphenyl)propanamide
CID 73340992
methyl (3R,4R)-4-(3-bromophenyl)-5-cyano-6-(naphthalen-2-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126322670
5-benzyl-2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methyl-1,3-diazinan-4-one
CID 75271958
3-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid
CID 134823472
2-[[4-(4-tert-butylphenyl)-5-cyano-6-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 73220461
2-[(4-fluorophenyl)methylsulfanyl]-7-phenyl-1,2,3,4a,5,6,7,7a-octahydropyrrolo[3,2-d]pyrimidin-4-one
CID 75546524
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[(3-bromophenyl)methylamino]prop-2-enenitrile
CID 108838342
(2R)-3-(3-bromophenyl)-2-cyanopropanoic acid
CID 27281633
methyl (3R,4R)-4-(3-bromophenyl)-5-cyano-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126333437

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-4-oxo-6-phenyl-1,3-diazinane-5-carbonitrile?
The IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-4-oxo-6-phenyl-1,3-diazinane-5-carbonitrile (CID 73340986) is 2-[(3-bromophenyl)methylsulfanyl]-4-oxo-6-phenyl-1,3-diazinane-5-carbonitrile.
What is the SMILES notation for 2-[(3-bromophenyl)methylsulfanyl]-4-oxo-6-phenyl-1,3-diazinane-5-carbonitrile?
The canonical SMILES for 2-[(3-bromophenyl)methylsulfanyl]-4-oxo-6-phenyl-1,3-diazinane-5-carbonitrile is N#CC1C(=O)NC(SCc2cccc(Br)c2)NC1c1ccccc1.
What is the InChIKey of 2-[(3-bromophenyl)methylsulfanyl]-4-oxo-6-phenyl-1,3-diazinane-5-carbonitrile?
The InChIKey is WZRKTKCFKZUMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3OS/c19-14-8-4-5-12(9-14)11-24-18-21-16(13-6-2-1-3-7-13)15(10-20)17(23)22-18/h1-9,15-16,18,21H,11H2,(H,22,23).
What are the key properties of 2-[(3-bromophenyl)methylsulfanyl]-4-oxo-6-phenyl-1,3-diazinane-5-carbonitrile?
2-[(3-bromophenyl)methylsulfanyl]-4-oxo-6-phenyl-1,3-diazinane-5-carbonitrile has a molecular weight of 402.32 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methylsulfanyl]-4-oxo-6-phenyl-1,3-diazinane-5-carbonitrile is sourced from PubChem (CID 73340986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).