methyl N'-[(3-azidophenyl)-phenylmethyl]-N-(4-cyanophenyl)carbamimidothioate

C22H18N6S — CID 10620889

IUPACmethyl N'-[(3-azidophenyl)-phenylmethyl]-N-(4-cyanophenyl)carbamimidothioate
SMILESCS/C(=N\C(c1ccccc1)c1cccc(N=[N+]=[N-])c1)Nc1ccc(C#N)cc1
InChIInChI=1S/C22H18N6S/c1-29-22(25-19-12-10-16(15-23)11-13-19)26-21(17-6-3-2-4-7-17)18-8-5-9-20(14-18)27-28-24/h2-14,21H,1H3,(H,25,26)
InChIKeyXADAQLOCRBJPMG-UHFFFAOYSA-N
MW398.50 g/mol
LogP6.42
Rot. Bonds5

About methyl N'-[(3-azidophenyl)-phenylmethyl]-N-(4-cyanophenyl)carbamimidothioate

methyl N'-[(3-azidophenyl)-phenylmethyl]-N-(4-cyanophenyl)carbamimidothioate (PubChem CID 10620889) has the molecular formula C22H18N6S and a molecular weight of 398.50 g/mol. Its IUPAC name is methyl N'-[(3-azidophenyl)-phenylmethyl]-N-(4-cyanophenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[(3-azidophenyl)-phenylmethyl]-N-(4-cyanophenyl)carbamimidothioate
PubChem CID10620889
Molecular FormulaC22H18N6S
Molecular Weight398.50 g/mol
Exact Mass398.13
IUPAC Namemethyl N'-[(3-azidophenyl)-phenylmethyl]-N-(4-cyanophenyl)carbamimidothioate
SMILESCS/C(=N\C(c1ccccc1)c1cccc(N=[N+]=[N-])c1)Nc1ccc(C#N)cc1
InChIInChI=1S/C22H18N6S/c1-29-22(25-19-12-10-16(15-23)11-13-19)26-21(17-6-3-2-4-7-17)18-8-5-9-20(14-18)27-28-24/h2-14,21H,1H3,(H,25,26)
InChIKeyXADAQLOCRBJPMG-UHFFFAOYSA-N
XLogP6.42
TPSA96.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl N-(4-cyano-3-methylphenyl)-N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 18639089
methyl N-(4-cyanophenyl)-N'-(4-methylphenyl)carbamimidothioate
CID 19855134
methyl N-phenyl-N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 18639098
methyl N-(4-methylphenyl)-N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 14230954
methyl N-(4-cyanophenyl)-N'-methylsulfonylcarbamimidothioate
CID 19855123
4-[azido-(4-cyanophenyl)methyl]benzonitrile
CID 54770655
N-(4-cyanophenyl)-2-phenylbutanamide
CID 4632444
methyl N-cyano-N'-[phenyl(pyridin-2-yl)methyl]carbamimidothioate
CID 12953103
2-[2-(4-cyanoanilino)-2-oxo-1-phenylethyl]sulfanylacetic acid
CID 3674520
4-[(2-methyl-1-phenylpropyl)amino]benzonitrile
CID 43433051
1-(3-azido-5-ethynylphenyl)-3-[(1R)-1-phenylethyl]urea
CID 102089983
N-(4-cyanophenyl)-N'-(3-methylsulfanylphenyl)oxamide
CID 108519404

Frequently Asked Questions

What is the IUPAC name of methyl N'-[(3-azidophenyl)-phenylmethyl]-N-(4-cyanophenyl)carbamimidothioate?
The IUPAC name of methyl N'-[(3-azidophenyl)-phenylmethyl]-N-(4-cyanophenyl)carbamimidothioate (CID 10620889) is methyl N'-[(3-azidophenyl)-phenylmethyl]-N-(4-cyanophenyl)carbamimidothioate.
What is the SMILES notation for methyl N'-[(3-azidophenyl)-phenylmethyl]-N-(4-cyanophenyl)carbamimidothioate?
The canonical SMILES for methyl N'-[(3-azidophenyl)-phenylmethyl]-N-(4-cyanophenyl)carbamimidothioate is CS/C(=N\C(c1ccccc1)c1cccc(N=[N+]=[N-])c1)Nc1ccc(C#N)cc1.
What is the InChIKey of methyl N'-[(3-azidophenyl)-phenylmethyl]-N-(4-cyanophenyl)carbamimidothioate?
The InChIKey is XADAQLOCRBJPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6S/c1-29-22(25-19-12-10-16(15-23)11-13-19)26-21(17-6-3-2-4-7-17)18-8-5-9-20(14-18)27-28-24/h2-14,21H,1H3,(H,25,26).
What are the key properties of methyl N'-[(3-azidophenyl)-phenylmethyl]-N-(4-cyanophenyl)carbamimidothioate?
methyl N'-[(3-azidophenyl)-phenylmethyl]-N-(4-cyanophenyl)carbamimidothioate has a molecular weight of 398.50 g/mol, XLogP of 6.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[(3-azidophenyl)-phenylmethyl]-N-(4-cyanophenyl)carbamimidothioate is sourced from PubChem (CID 10620889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).