[N-[4-(2-cyanopropan-2-yl)benzenecarboximidoyl]-C-[4-[2-[ethyl(methyl)amino]ethyl]-2-methoxy-5-methylphenoxy]carbonimidoyl]sulfanium

C25H33N4O2S+ — CID 144542158

IUPAC[N-[4-(2-cyanopropan-2-yl)benzenecarboximidoyl]-C-[4-[2-[ethyl(methyl)amino]ethyl]-2-methoxy-5-methylphenoxy]carbonimidoyl]sulfanium
SMILES[H]/N=C(/N=C(\[SH2+])Oc1cc(C)c(CCN(C)CC)cc1OC)c1ccc(C(C)(C)C#N)cc1
InChIInChI=1S/C25H32N4O2S/c1-7-29(5)13-12-19-15-21(30-6)22(14-17(19)2)31-24(32)28-23(27)18-8-10-20(11-9-18)25(3,4)16-26/h8-11,14-15H,7,12-13H2,1-6H3,(H2,27,28,32)/p+1
InChIKeyOVAGBBUCVPSYCT-UHFFFAOYSA-O
MW453.63 g/mol
LogP4.07
Rot. Bonds8

About [N-[4-(2-cyanopropan-2-yl)benzenecarboximidoyl]-C-[4-[2-[ethyl(methyl)amino]ethyl]-2-methoxy-5-methylphenoxy]carbonimidoyl]sulfanium

[N-[4-(2-cyanopropan-2-yl)benzenecarboximidoyl]-C-[4-[2-[ethyl(methyl)amino]ethyl]-2-methoxy-5-methylphenoxy]carbonimidoyl]sulfanium (PubChem CID 144542158) has the molecular formula C25H33N4O2S+ and a molecular weight of 453.63 g/mol. Its IUPAC name is [N-[4-(2-cyanopropan-2-yl)benzenecarboximidoyl]-C-[4-[2-[ethyl(methyl)amino]ethyl]-2-methoxy-5-methylphenoxy]carbonimidoyl]sulfanium.

Molecular Properties

Compound Name[N-[4-(2-cyanopropan-2-yl)benzenecarboximidoyl]-C-[4-[2-[ethyl(methyl)amino]ethyl]-2-methoxy-5-methylphenoxy]carbonimidoyl]sulfanium
PubChem CID144542158
Molecular FormulaC25H33N4O2S+
Molecular Weight453.63 g/mol
Exact Mass453.23
IUPAC Name[N-[4-(2-cyanopropan-2-yl)benzenecarboximidoyl]-C-[4-[2-[ethyl(methyl)amino]ethyl]-2-methoxy-5-methylphenoxy]carbonimidoyl]sulfanium
SMILES[H]/N=C(/N=C(\[SH2+])Oc1cc(C)c(CCN(C)CC)cc1OC)c1ccc(C(C)(C)C#N)cc1
InChIInChI=1S/C25H32N4O2S/c1-7-29(5)13-12-19-15-21(30-6)22(14-17(19)2)31-24(32)28-23(27)18-8-10-20(11-9-18)25(3,4)16-26/h8-11,14-15H,7,12-13H2,1-6H3,(H2,27,28,32)/p+1
InChIKeyOVAGBBUCVPSYCT-UHFFFAOYSA-O
XLogP4.07
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]oxy]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylethanamine;hydrochloride
CID 71504607
[C-[4-(2-acetyloxyethyl)-2,5-dimethylphenoxy]-N-(4-methylbenzenecarboximidoyl)carbonimidoyl]sulfanium
CID 144541966
4-cyclohexyl-N-methylidenebenzenecarboximidamide;[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenoxy]methanethiol
CID 144541658
O-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl] N-[amino-(4-methylphenyl)methylidene]carbamothioate
CID 144541879
2-[2-(4-methoxy-2,5-dimethylphenyl)ethyl-methylamino]-2-methylpropanenitrile
CID 115129695
2-(4-tert-butyl-2-methylphenyl)-N-ethyl-N-methylethanamine
CID 115259627
N-ethyl-2-[5-methoxy-2-methyl-4-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-methylethanamine
CID 71290607
(3Z)-3-[amino-(4-tert-butylphenyl)methylidene]-1-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl]-1-(hydroxymethyl)thiourea
CID 144541532
[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl] 2-hydroxybenzenecarboximidate
CID 144541831
2-[2-(4,5-dimethoxy-2-methylphenyl)ethyl-methylamino]ethanethiol
CID 115224385
1-[2-(4,5-dimethoxy-2-methylphenyl)ethyl-methylamino]propan-2-one
CID 115235176
3-[2-(2-methoxy-4,5-dimethylphenyl)ethyl-methylamino]propanenitrile
CID 115231209

Frequently Asked Questions

What is the IUPAC name of [N-[4-(2-cyanopropan-2-yl)benzenecarboximidoyl]-C-[4-[2-[ethyl(methyl)amino]ethyl]-2-methoxy-5-methylphenoxy]carbonimidoyl]sulfanium?
The IUPAC name of [N-[4-(2-cyanopropan-2-yl)benzenecarboximidoyl]-C-[4-[2-[ethyl(methyl)amino]ethyl]-2-methoxy-5-methylphenoxy]carbonimidoyl]sulfanium (CID 144542158) is [N-[4-(2-cyanopropan-2-yl)benzenecarboximidoyl]-C-[4-[2-[ethyl(methyl)amino]ethyl]-2-methoxy-5-methylphenoxy]carbonimidoyl]sulfanium.
What is the SMILES notation for [N-[4-(2-cyanopropan-2-yl)benzenecarboximidoyl]-C-[4-[2-[ethyl(methyl)amino]ethyl]-2-methoxy-5-methylphenoxy]carbonimidoyl]sulfanium?
The canonical SMILES for [N-[4-(2-cyanopropan-2-yl)benzenecarboximidoyl]-C-[4-[2-[ethyl(methyl)amino]ethyl]-2-methoxy-5-methylphenoxy]carbonimidoyl]sulfanium is [H]/N=C(/N=C(\[SH2+])Oc1cc(C)c(CCN(C)CC)cc1OC)c1ccc(C(C)(C)C#N)cc1.
What is the InChIKey of [N-[4-(2-cyanopropan-2-yl)benzenecarboximidoyl]-C-[4-[2-[ethyl(methyl)amino]ethyl]-2-methoxy-5-methylphenoxy]carbonimidoyl]sulfanium?
The InChIKey is OVAGBBUCVPSYCT-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H32N4O2S/c1-7-29(5)13-12-19-15-21(30-6)22(14-17(19)2)31-24(32)28-23(27)18-8-10-20(11-9-18)25(3,4)16-26/h8-11,14-15H,7,12-13H2,1-6H3,(H2,27,28,32)/p+1.
What are the key properties of [N-[4-(2-cyanopropan-2-yl)benzenecarboximidoyl]-C-[4-[2-[ethyl(methyl)amino]ethyl]-2-methoxy-5-methylphenoxy]carbonimidoyl]sulfanium?
[N-[4-(2-cyanopropan-2-yl)benzenecarboximidoyl]-C-[4-[2-[ethyl(methyl)amino]ethyl]-2-methoxy-5-methylphenoxy]carbonimidoyl]sulfanium has a molecular weight of 453.63 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [N-[4-(2-cyanopropan-2-yl)benzenecarboximidoyl]-C-[4-[2-[ethyl(methyl)amino]ethyl]-2-methoxy-5-methylphenoxy]carbonimidoyl]sulfanium is sourced from PubChem (CID 144542158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).