benzyl N'-[[2-(4-propan-2-ylphenoxy)phenyl]methylideneamino]carbamimidothioate

C24H25N3OS — CID 168613638

IUPACbenzyl N'-[[2-(4-propan-2-ylphenoxy)phenyl]methylideneamino]carbamimidothioate
SMILESCC(C)c1ccc(Oc2ccccc2C=NN=C(N)SCc2ccccc2)cc1
InChIInChI=1S/C24H25N3OS/c1-18(2)20-12-14-22(15-13-20)28-23-11-7-6-10-21(23)16-26-27-24(25)29-17-19-8-4-3-5-9-19/h3-16,18H,17H2,1-2H3,(H2,25,27)
InChIKeyQZEBSWAXOQVJQI-UHFFFAOYSA-N
MW403.55 g/mol
LogP6.18
Rot. Bonds7

About benzyl N'-[[2-(4-propan-2-ylphenoxy)phenyl]methylideneamino]carbamimidothioate

benzyl N'-[[2-(4-propan-2-ylphenoxy)phenyl]methylideneamino]carbamimidothioate (PubChem CID 168613638) has the molecular formula C24H25N3OS and a molecular weight of 403.55 g/mol. Its IUPAC name is benzyl N'-[[2-(4-propan-2-ylphenoxy)phenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[2-(4-propan-2-ylphenoxy)phenyl]methylideneamino]carbamimidothioate
PubChem CID168613638
Molecular FormulaC24H25N3OS
Molecular Weight403.55 g/mol
Exact Mass403.17
IUPAC Namebenzyl N'-[[2-(4-propan-2-ylphenoxy)phenyl]methylideneamino]carbamimidothioate
SMILESCC(C)c1ccc(Oc2ccccc2C=NN=C(N)SCc2ccccc2)cc1
InChIInChI=1S/C24H25N3OS/c1-18(2)20-12-14-22(15-13-20)28-23-11-7-6-10-21(23)16-26-27-24(25)29-17-19-8-4-3-5-9-19/h3-16,18H,17H2,1-2H3,(H2,25,27)
InChIKeyQZEBSWAXOQVJQI-UHFFFAOYSA-N
XLogP6.18
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.55
LogP ≤ 56.18
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-(3,4-dimethylphenoxy)phenyl]methylideneamino]carbamimidothioate
CID 168613258
benzyl N'-[(2-butoxyphenyl)methylideneamino]carbamimidothioate
CID 168612618
benzyl N'-[(2-hydroxy-5-propan-2-ylphenyl)methylideneamino]carbamimidothioate
CID 168611833
benzyl N'-[[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612249
benzyl N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 172938914
benzyl N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612752
benzyl N'-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168610989
benzyl N'-[[4-(4-ethylphenoxy)phenyl]methylideneamino]carbamimidothioate
CID 168613640
benzyl N'-[[2,4-bis(prop-2-enoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612332
benzyl N'-[(4-methoxy-2-methylphenyl)methylideneamino]carbamimidothioate
CID 168611160
benzyl N'-[[2-(2-methylphenyl)phenyl]methylideneamino]carbamimidothioate
CID 168611776
benzyl N'-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168612069

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[2-(4-propan-2-ylphenoxy)phenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[2-(4-propan-2-ylphenoxy)phenyl]methylideneamino]carbamimidothioate (CID 168613638) is benzyl N'-[[2-(4-propan-2-ylphenoxy)phenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[2-(4-propan-2-ylphenoxy)phenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[2-(4-propan-2-ylphenoxy)phenyl]methylideneamino]carbamimidothioate is CC(C)c1ccc(Oc2ccccc2C=NN=C(N)SCc2ccccc2)cc1.
What is the InChIKey of benzyl N'-[[2-(4-propan-2-ylphenoxy)phenyl]methylideneamino]carbamimidothioate?
The InChIKey is QZEBSWAXOQVJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3OS/c1-18(2)20-12-14-22(15-13-20)28-23-11-7-6-10-21(23)16-26-27-24(25)29-17-19-8-4-3-5-9-19/h3-16,18H,17H2,1-2H3,(H2,25,27).
What are the key properties of benzyl N'-[[2-(4-propan-2-ylphenoxy)phenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[2-(4-propan-2-ylphenoxy)phenyl]methylideneamino]carbamimidothioate has a molecular weight of 403.55 g/mol, XLogP of 6.18, 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-propan-2-ylphenoxy)phenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168613638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).