benzyl N'-[[2-(2-methylphenyl)phenyl]methylideneamino]carbamimidothioate

C22H21N3S — CID 168611776

IUPACbenzyl N'-[[2-(2-methylphenyl)phenyl]methylideneamino]carbamimidothioate
SMILESCc1ccccc1-c1ccccc1C=NN=C(N)SCc1ccccc1
InChIInChI=1S/C22H21N3S/c1-17-9-5-7-13-20(17)21-14-8-6-12-19(21)15-24-25-22(23)26-16-18-10-3-2-4-11-18/h2-15H,16H2,1H3,(H2,23,25)
InChIKeyDJADLHVKXGRPAM-UHFFFAOYSA-N
MW359.50 g/mol
LogP5.24
Rot. Bonds5

About benzyl N'-[[2-(2-methylphenyl)phenyl]methylideneamino]carbamimidothioate

benzyl N'-[[2-(2-methylphenyl)phenyl]methylideneamino]carbamimidothioate (PubChem CID 168611776) has the molecular formula C22H21N3S and a molecular weight of 359.50 g/mol. Its IUPAC name is benzyl N'-[[2-(2-methylphenyl)phenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[2-(2-methylphenyl)phenyl]methylideneamino]carbamimidothioate
PubChem CID168611776
Molecular FormulaC22H21N3S
Molecular Weight359.50 g/mol
Exact Mass359.15
IUPAC Namebenzyl N'-[[2-(2-methylphenyl)phenyl]methylideneamino]carbamimidothioate
SMILESCc1ccccc1-c1ccccc1C=NN=C(N)SCc1ccccc1
InChIInChI=1S/C22H21N3S/c1-17-9-5-7-13-20(17)21-14-8-6-12-19(21)15-24-25-22(23)26-16-18-10-3-2-4-11-18/h2-15H,16H2,1H3,(H2,23,25)
InChIKeyDJADLHVKXGRPAM-UHFFFAOYSA-N
XLogP5.24
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.50
LogP ≤ 55.24
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

benzyl N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 172938914
benzyl N'-[(2-hydroxy-4,5-dimethylphenyl)methylideneamino]carbamimidothioate
CID 168611829
benzyl N'-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methylideneamino]carbamimidothioate
CID 168613566
benzyl N'-[(4-bromo-2,3-dimethylphenyl)methylideneamino]carbamimidothioate
CID 168613776
benzyl N'-[(4-methoxy-2-methylphenyl)methylideneamino]carbamimidothioate
CID 168611160
benzyl N'-[[2-(3,4-dimethylphenoxy)phenyl]methylideneamino]carbamimidothioate
CID 168613258
benzyl N'-[(2-butoxyphenyl)methylideneamino]carbamimidothioate
CID 168612618
benzyl N'-[[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612249
benzyl N'-[(2,6-difluoro-3-methylphenyl)methylideneamino]carbamimidothioate
CID 168611244
benzyl N'-[(3-iodo-2-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168613390
benzyl N'-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168610989
propan-2-yl 4-[2-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]benzoate
CID 168611811

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[2-(2-methylphenyl)phenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[2-(2-methylphenyl)phenyl]methylideneamino]carbamimidothioate (CID 168611776) is benzyl N'-[[2-(2-methylphenyl)phenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[2-(2-methylphenyl)phenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[2-(2-methylphenyl)phenyl]methylideneamino]carbamimidothioate is Cc1ccccc1-c1ccccc1C=NN=C(N)SCc1ccccc1.
What is the InChIKey of benzyl N'-[[2-(2-methylphenyl)phenyl]methylideneamino]carbamimidothioate?
The InChIKey is DJADLHVKXGRPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3S/c1-17-9-5-7-13-20(17)21-14-8-6-12-19(21)15-24-25-22(23)26-16-18-10-3-2-4-11-18/h2-15H,16H2,1H3,(H2,23,25).
What are the key properties of benzyl N'-[[2-(2-methylphenyl)phenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[2-(2-methylphenyl)phenyl]methylideneamino]carbamimidothioate has a molecular weight of 359.50 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[2-(2-methylphenyl)phenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168611776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).