benzyl N'-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]carbamimidothioate

C24H24ClN3O2S — CID 168613043

IUPACbenzyl N'-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]carbamimidothioate
SMILESCCOc1cc(C=NN=C(N)SCc2ccccc2)c(Cl)cc1OCc1ccccc1
InChIInChI=1S/C24H24ClN3O2S/c1-2-29-22-13-20(15-27-28-24(26)31-17-19-11-7-4-8-12-19)21(25)14-23(22)30-16-18-9-5-3-6-10-18/h3-15H,2,16-17H2,1H3,(H2,26,28)
InChIKeyOTUXMIHGKSZJIY-UHFFFAOYSA-N
MW454.00 g/mol
LogP5.90
Rot. Bonds9

About benzyl N'-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]carbamimidothioate

benzyl N'-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]carbamimidothioate (PubChem CID 168613043) has the molecular formula C24H24ClN3O2S and a molecular weight of 454.00 g/mol. Its IUPAC name is benzyl N'-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]carbamimidothioate
PubChem CID168613043
Molecular FormulaC24H24ClN3O2S
Molecular Weight454.00 g/mol
Exact Mass453.13
IUPAC Namebenzyl N'-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]carbamimidothioate
SMILESCCOc1cc(C=NN=C(N)SCc2ccccc2)c(Cl)cc1OCc1ccccc1
InChIInChI=1S/C24H24ClN3O2S/c1-2-29-22-13-20(15-27-28-24(26)31-17-19-11-7-4-8-12-19)21(25)14-23(22)30-16-18-9-5-3-6-10-18/h3-15H,2,16-17H2,1H3,(H2,26,28)
InChIKeyOTUXMIHGKSZJIY-UHFFFAOYSA-N
XLogP5.90
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.00
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168612405
benzyl N'-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168612069
benzyl N'-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168610989
benzyl N'-[(3-chloro-4-ethoxy-2-fluorophenyl)methylideneamino]carbamimidothioate
CID 168613142
benzyl N'-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]carbamimidothioate
CID 168612660
benzyl N'-[(2,4-dichloro-5-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168613276
benzyl N'-[[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612249
benzyl N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168610950
methyl 4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-3-ethoxybenzoate
CID 168613144
benzyl N'-[(2-methoxy-5-phenylmethoxyphenyl)methylideneamino]carbamimidothioate
CID 168613115
benzyl N'-[[5-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168611611
benzyl N'-[[4-(2-anilino-2-oxoethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]carbamimidothioate
CID 168612968

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]carbamimidothioate (CID 168613043) is benzyl N'-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]carbamimidothioate is CCOc1cc(C=NN=C(N)SCc2ccccc2)c(Cl)cc1OCc1ccccc1.
What is the InChIKey of benzyl N'-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]carbamimidothioate?
The InChIKey is OTUXMIHGKSZJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O2S/c1-2-29-22-13-20(15-27-28-24(26)31-17-19-11-7-4-8-12-19)21(25)14-23(22)30-16-18-9-5-3-6-10-18/h3-15H,2,16-17H2,1H3,(H2,26,28).
What are the key properties of benzyl N'-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]carbamimidothioate?
benzyl N'-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]carbamimidothioate has a molecular weight of 454.00 g/mol, XLogP of 5.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 168613043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).