benzyl N'-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylideneamino]carbamimidothioate

C23H23N3OS2 — CID 168611930

IUPACbenzyl N'-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylideneamino]carbamimidothioate
SMILESCOc1cc(C=NN=C(N)SCc2ccccc2)ccc1CSc1ccccc1
InChIInChI=1S/C23H23N3OS2/c1-27-22-14-19(12-13-20(22)17-28-21-10-6-3-7-11-21)15-25-26-23(24)29-16-18-8-4-2-5-9-18/h2-15H,16-17H2,1H3,(H2,24,26)
InChIKeyQZLNCUHDHRMYCT-UHFFFAOYSA-N
MW421.59 g/mol
LogP5.57
Rot. Bonds8

About benzyl N'-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylideneamino]carbamimidothioate

benzyl N'-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylideneamino]carbamimidothioate (PubChem CID 168611930) has the molecular formula C23H23N3OS2 and a molecular weight of 421.59 g/mol. Its IUPAC name is benzyl N'-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylideneamino]carbamimidothioate
PubChem CID168611930
Molecular FormulaC23H23N3OS2
Molecular Weight421.59 g/mol
Exact Mass421.13
IUPAC Namebenzyl N'-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylideneamino]carbamimidothioate
SMILESCOc1cc(C=NN=C(N)SCc2ccccc2)ccc1CSc1ccccc1
InChIInChI=1S/C23H23N3OS2/c1-27-22-14-19(12-13-20(22)17-28-21-10-6-3-7-11-21)15-25-26-23(24)29-16-18-8-4-2-5-9-18/h2-15H,16-17H2,1H3,(H2,24,26)
InChIKeyQZLNCUHDHRMYCT-UHFFFAOYSA-N
XLogP5.57
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.59
LogP ≤ 55.57
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'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168610950
benzyl N'-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168611141
benzyl N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]carbamimidothioate
CID 168611723
benzyl N'-[[3-(cyanomethyl)-4-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168613195
2-[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetic acid
CID 168613507
benzyl N'-[[3-(3-cyanopropoxy)-4-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168612568
benzyl N'-[[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612715
methyl 2-[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetate
CID 168613509
benzyl N'-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168612006
benzyl N'-[[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]methylideneamino]carbamimidothioate
CID 168612049
benzyl N'-[[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168611953
benzyl N'-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168612799

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylideneamino]carbamimidothioate (CID 168611930) is benzyl N'-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylideneamino]carbamimidothioate is COc1cc(C=NN=C(N)SCc2ccccc2)ccc1CSc1ccccc1.
What is the InChIKey of benzyl N'-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylideneamino]carbamimidothioate?
The InChIKey is QZLNCUHDHRMYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3OS2/c1-27-22-14-19(12-13-20(22)17-28-21-10-6-3-7-11-21)15-25-26-23(24)29-16-18-8-4-2-5-9-18/h2-15H,16-17H2,1H3,(H2,24,26).
What are the key properties of benzyl N'-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylideneamino]carbamimidothioate has a molecular weight of 421.59 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168611930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).