benzyl N'-[[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate

C23H22ClN3OS — CID 168612269

IUPACbenzyl N'-[[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
SMILESCc1ccccc1COc1ccc(Cl)cc1C=NN=C(N)SCc1ccccc1
InChIInChI=1S/C23H22ClN3OS/c1-17-7-5-6-10-19(17)15-28-22-12-11-21(24)13-20(22)14-26-27-23(25)29-16-18-8-3-2-4-9-18/h2-14H,15-16H2,1H3,(H2,25,27)
InChIKeyCTPXKVJZKCETQV-UHFFFAOYSA-N
MW423.97 g/mol
LogP5.81
Rot. Bonds7

About benzyl N'-[[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate

benzyl N'-[[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate (PubChem CID 168612269) has the molecular formula C23H22ClN3OS and a molecular weight of 423.97 g/mol. Its IUPAC name is benzyl N'-[[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
PubChem CID168612269
Molecular FormulaC23H22ClN3OS
Molecular Weight423.97 g/mol
Exact Mass423.12
IUPAC Namebenzyl N'-[[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
SMILESCc1ccccc1COc1ccc(Cl)cc1C=NN=C(N)SCc1ccccc1
InChIInChI=1S/C23H22ClN3OS/c1-17-7-5-6-10-19(17)15-28-22-12-11-21(24)13-20(22)14-26-27-23(25)29-16-18-8-3-2-4-9-18/h2-14H,15-16H2,1H3,(H2,25,27)
InChIKeyCTPXKVJZKCETQV-UHFFFAOYSA-N
XLogP5.81
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.97
LogP ≤ 55.81
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'-[[5-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168611611
benzyl N'-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612266
benzyl N'-[[4-[(2-chlorophenyl)methoxy]-3-fluorophenyl]methylideneamino]carbamimidothioate
CID 168611608
benzyl N'-[[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612249
benzyl N'-[[2-[(2,3-difluorophenoxy)methyl]phenyl]methylideneamino]carbamimidothioate
CID 168611644
benzyl N'-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]carbamimidothioate
CID 168613043
benzyl N'-[(2-methoxy-5-phenylmethoxyphenyl)methylideneamino]carbamimidothioate
CID 168613115
benzyl N'-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168612006
benzyl N'-[[2-(2-methylphenyl)phenyl]methylideneamino]carbamimidothioate
CID 168611776
benzyl N'-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612630
benzyl N'-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168612069
benzyl N'-[(2-hydroxy-4,5-dimethylphenyl)methylideneamino]carbamimidothioate
CID 168611829

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate (CID 168612269) is benzyl N'-[[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate is Cc1ccccc1COc1ccc(Cl)cc1C=NN=C(N)SCc1ccccc1.
What is the InChIKey of benzyl N'-[[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate?
The InChIKey is CTPXKVJZKCETQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3OS/c1-17-7-5-6-10-19(17)15-28-22-12-11-21(24)13-20(22)14-26-27-23(25)29-16-18-8-3-2-4-9-18/h2-14H,15-16H2,1H3,(H2,25,27).
What are the key properties of benzyl N'-[[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate has a molecular weight of 423.97 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168612269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).