benzyl N'-[[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate

C23H23N3OS — CID 168612249

IUPACbenzyl N'-[[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
SMILESCc1ccc(COc2ccccc2C=NN=C(N)SCc2ccccc2)cc1
InChIInChI=1S/C23H23N3OS/c1-18-11-13-19(14-12-18)16-27-22-10-6-5-9-21(22)15-25-26-23(24)28-17-20-7-3-2-4-8-20/h2-15H,16-17H2,1H3,(H2,24,26)
InChIKeyHMGTXZYCMHCGDS-UHFFFAOYSA-N
MW389.52 g/mol
LogP5.16
Rot. Bonds7

About benzyl N'-[[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate

benzyl N'-[[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate (PubChem CID 168612249) has the molecular formula C23H23N3OS and a molecular weight of 389.52 g/mol. Its IUPAC name is benzyl N'-[[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
PubChem CID168612249
Molecular FormulaC23H23N3OS
Molecular Weight389.52 g/mol
Exact Mass389.16
IUPAC Namebenzyl N'-[[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
SMILESCc1ccc(COc2ccccc2C=NN=C(N)SCc2ccccc2)cc1
InChIInChI=1S/C23H23N3OS/c1-18-11-13-19(14-12-18)16-27-22-10-6-5-9-21(22)15-25-26-23(24)28-17-20-7-3-2-4-8-20/h2-15H,16-17H2,1H3,(H2,24,26)
InChIKeyHMGTXZYCMHCGDS-UHFFFAOYSA-N
XLogP5.16
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-butoxyphenyl)methylideneamino]carbamimidothioate
CID 168612618
benzyl N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612752
benzyl N'-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612630
benzyl N'-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168610989
benzyl N'-[[2-(3,4-dimethylphenoxy)phenyl]methylideneamino]carbamimidothioate
CID 168613258
benzyl N'-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]carbamimidothioate
CID 168613043
benzyl N'-[(2-methoxy-5-phenylmethoxyphenyl)methylideneamino]carbamimidothioate
CID 168613115
benzyl N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 172938914
benzyl N'-[[5-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168611611
benzyl N'-[[2-(2-methylphenyl)phenyl]methylideneamino]carbamimidothioate
CID 168611776
benzyl N'-[[2-(4-propan-2-ylphenoxy)phenyl]methylideneamino]carbamimidothioate
CID 168613638
[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-phenylmethoxyphenyl]boronic acid
CID 168613840

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate (CID 168612249) is benzyl N'-[[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate is Cc1ccc(COc2ccccc2C=NN=C(N)SCc2ccccc2)cc1.
What is the InChIKey of benzyl N'-[[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate?
The InChIKey is HMGTXZYCMHCGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3OS/c1-18-11-13-19(14-12-18)16-27-22-10-6-5-9-21(22)15-25-26-23(24)28-17-20-7-3-2-4-8-20/h2-15H,16-17H2,1H3,(H2,24,26).
What are the key properties of benzyl N'-[[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate has a molecular weight of 389.52 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168612249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).