benzyl N'-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]carbamimidothioate

C19H23N3OS — CID 168611125

IUPACbenzyl N'-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]carbamimidothioate
SMILESCC(C)(C)Oc1ccc(C=NN=C(N)SCc2ccccc2)cc1
InChIInChI=1S/C19H23N3OS/c1-19(2,3)23-17-11-9-15(10-12-17)13-21-22-18(20)24-14-16-7-5-4-6-8-16/h4-13H,14H2,1-3H3,(H2,20,22)
InChIKeyCCERKZYIVMHDTK-UHFFFAOYSA-N
MW341.48 g/mol
LogP4.45
Rot. Bonds5

About benzyl N'-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]carbamimidothioate

benzyl N'-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]carbamimidothioate (PubChem CID 168611125) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is benzyl N'-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]carbamimidothioate
PubChem CID168611125
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC Namebenzyl N'-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]carbamimidothioate
SMILESCC(C)(C)Oc1ccc(C=NN=C(N)SCc2ccccc2)cc1
InChIInChI=1S/C19H23N3OS/c1-19(2,3)23-17-11-9-15(10-12-17)13-21-22-18(20)24-14-16-7-5-4-6-8-16/h4-13H,14H2,1-3H3,(H2,20,22)
InChIKeyCCERKZYIVMHDTK-UHFFFAOYSA-N
XLogP4.45
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 54.45
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'-[[4-(4-ethylphenoxy)phenyl]methylideneamino]carbamimidothioate
CID 168613640
benzyl N'-[[4-(2-phenylethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612342
benzyl N'-[[4-(3-fluoropropoxy)phenyl]methylideneamino]carbamimidothioate
CID 168613859
ethyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate
CID 168612365
methyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate
CID 168611301
benzyl N'-[(4-cyclopentyloxyphenyl)methylideneamino]carbamimidothioate
CID 168612077
benzyl N'-[(4-cyanophenyl)methylideneamino]carbamimidothioate
CID 168600585
[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 168612676
benzyl N'-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612491
(4-fluorophenyl)methyl N'-[(4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 91970358
3-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]propanoic acid
CID 168612488
benzyl N'-[[4-(dibutylamino)phenyl]methylideneamino]carbamimidothioate
CID 168611325

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]carbamimidothioate (CID 168611125) is benzyl N'-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]carbamimidothioate is CC(C)(C)Oc1ccc(C=NN=C(N)SCc2ccccc2)cc1.
What is the InChIKey of benzyl N'-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]carbamimidothioate?
The InChIKey is CCERKZYIVMHDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS/c1-19(2,3)23-17-11-9-15(10-12-17)13-21-22-18(20)24-14-16-7-5-4-6-8-16/h4-13H,14H2,1-3H3,(H2,20,22).
What are the key properties of benzyl N'-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]carbamimidothioate has a molecular weight of 341.48 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168611125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).