(4-methylphenyl)methyl N'-[(E)-benzylideneamino]carbamimidothioate

C16H17N3S — CID 71591152

IUPAC(4-methylphenyl)methyl N'-[(E)-benzylideneamino]carbamimidothioate
SMILESCc1ccc(CS/C(N)=N/N=C/c2ccccc2)cc1
InChIInChI=1S/C16H17N3S/c1-13-7-9-15(10-8-13)12-20-16(17)19-18-11-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H2,17,19)/b18-11+
InChIKeyAFEJIAUSIUGKQU-WOJGMQOQSA-N
MW283.40 g/mol
LogP3.58
Rot. Bonds4

About (4-methylphenyl)methyl N'-[(E)-benzylideneamino]carbamimidothioate

(4-methylphenyl)methyl N'-[(E)-benzylideneamino]carbamimidothioate (PubChem CID 71591152) has the molecular formula C16H17N3S and a molecular weight of 283.40 g/mol. Its IUPAC name is (4-methylphenyl)methyl N'-[(E)-benzylideneamino]carbamimidothioate.

Molecular Properties

Compound Name(4-methylphenyl)methyl N'-[(E)-benzylideneamino]carbamimidothioate
PubChem CID71591152
Molecular FormulaC16H17N3S
Molecular Weight283.40 g/mol
Exact Mass283.11
IUPAC Name(4-methylphenyl)methyl N'-[(E)-benzylideneamino]carbamimidothioate
SMILESCc1ccc(CS/C(N)=N/N=C/c2ccccc2)cc1
InChIInChI=1S/C16H17N3S/c1-13-7-9-15(10-8-13)12-20-16(17)19-18-11-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H2,17,19)/b18-11+
InChIKeyAFEJIAUSIUGKQU-WOJGMQOQSA-N
XLogP3.58
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Para-tolualdehyde azine
CID 5337805
2-ethyl-3-[(E)-[4-(trifluoromethyl)phenyl]methyleneamino]isothiourea
CID 9604745
2-allyl-3-[(E)-(4-fluorophenyl)methyleneamino]isothiourea
CID 9604746
3-[(E)-benzylideneamino]-2-[[4-(trifluoromethyl)phenyl]methyl]isothiourea
CID 71591153
Benzaldehyde 3-benzylisothiosemicarbazone
CID 9602279
Hydrazinecarboximidothioic acid, 2-(phenylmethylene)-, methyl ester
CID 9573300
benzaldehyde S-methylisothiosemicarbazone hydrogen iodide
CID 129792545
(E)-1-(4-Methylphenyl)-N-[(Z)-(4-methylphenyl)methylideneamino]methanimine
CID 5909792
S-Ethylthiocarbamate 3-fluorobenzylidenehydrazone
CID 9603803
1-(p-tolyl)-N-(p-tolylmethyleneamino)methanimine
CID 275582
(Z)-1-(4-methylphenyl)-N-[(Z)-(4-methylphenyl)methylideneamino]methanimine
CID 5376848
5-(4-methylphenyl)-6H-1,3,4-thiadiazin-2-amine
CID 4269747

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl N'-[(E)-benzylideneamino]carbamimidothioate?
The IUPAC name of (4-methylphenyl)methyl N'-[(E)-benzylideneamino]carbamimidothioate (CID 71591152) is (4-methylphenyl)methyl N'-[(E)-benzylideneamino]carbamimidothioate.
What is the SMILES notation for (4-methylphenyl)methyl N'-[(E)-benzylideneamino]carbamimidothioate?
The canonical SMILES for (4-methylphenyl)methyl N'-[(E)-benzylideneamino]carbamimidothioate is Cc1ccc(CS/C(N)=N/N=C/c2ccccc2)cc1.
What is the InChIKey of (4-methylphenyl)methyl N'-[(E)-benzylideneamino]carbamimidothioate?
The InChIKey is AFEJIAUSIUGKQU-WOJGMQOQSA-N. The full InChI is InChI=1S/C16H17N3S/c1-13-7-9-15(10-8-13)12-20-16(17)19-18-11-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H2,17,19)/b18-11+.
What are the key properties of (4-methylphenyl)methyl N'-[(E)-benzylideneamino]carbamimidothioate?
(4-methylphenyl)methyl N'-[(E)-benzylideneamino]carbamimidothioate has a molecular weight of 283.40 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl N'-[(E)-benzylideneamino]carbamimidothioate is sourced from PubChem (CID 71591152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).