diethyl-[[5-[(E)-N-[(4-fluorophenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl]azanium

C21H28FN4OS+ — CID 135776889

IUPACdiethyl-[[5-[(E)-N-[(4-fluorophenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl]azanium
SMILESCC[NH+](CC)Cc1cc(/C(C)=N/NC(=S)NCc2ccc(F)cc2)ccc1O
InChIInChI=1S/C21H27FN4OS/c1-4-26(5-2)14-18-12-17(8-11-20(18)27)15(3)24-25-21(28)23-13-16-6-9-19(22)10-7-16/h6-12,27H,4-5,13-14H2,1-3H3,(H2,23,25,28)/p+1/b24-15+
InChIKeyVZDKMICTBOETTL-BUVRLJJBSA-O
MW403.55 g/mol
LogP2.34
Rot. Bonds8

About diethyl-[[5-[(E)-N-[(4-fluorophenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl]azanium

diethyl-[[5-[(E)-N-[(4-fluorophenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl]azanium (PubChem CID 135776889) has the molecular formula C21H28FN4OS+ and a molecular weight of 403.55 g/mol. Its IUPAC name is diethyl-[[5-[(E)-N-[(4-fluorophenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl]azanium.

Molecular Properties

Compound Namediethyl-[[5-[(E)-N-[(4-fluorophenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl]azanium
PubChem CID135776889
Molecular FormulaC21H28FN4OS+
Molecular Weight403.55 g/mol
Exact Mass403.20
IUPAC Namediethyl-[[5-[(E)-N-[(4-fluorophenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl]azanium
SMILESCC[NH+](CC)Cc1cc(/C(C)=N/NC(=S)NCc2ccc(F)cc2)ccc1O
InChIInChI=1S/C21H27FN4OS/c1-4-26(5-2)14-18-12-17(8-11-20(18)27)15(3)24-25-21(28)23-13-16-6-9-19(22)10-7-16/h6-12,27H,4-5,13-14H2,1-3H3,(H2,23,25,28)/p+1/b24-15+
InChIKeyVZDKMICTBOETTL-BUVRLJJBSA-O
XLogP2.34
TPSA61.09 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea
CID 8870557
diethyl-[[2-hydroxy-5-[(E)-C-methyl-N-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]carbonimidoyl]phenyl]methyl]azanium
CID 135571795
1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea
CID 135776853
1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-[(4-fluorophenyl)methyl]thiourea
CID 135776865
1-[(4-fluorophenyl)methyl]-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea
CID 8870421
diethyl-[[5-[(Z)-N-[(4-fluorobenzoyl)amino]-C-methylcarbonimidoyl]-2-methoxyphenyl]methyl]azanium
CID 9016644
1-[(4-fluorophenyl)methyl]-3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]thiourea
CID 135776850
1-[(4-fluorophenyl)methyl]-3-[(Z)-pentan-2-ylideneamino]thiourea
CID 8871125
[5-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl-diethylazanium
CID 135588219
[5-[(E)-N-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl-diethylazanium
CID 135839881
1-[(4-fluorophenyl)methyl]-3-[(Z)-2-methylpentan-3-ylideneamino]thiourea
CID 8870385
1-butyl-3-[1-(4-fluorophenyl)ethylideneamino]thiourea
CID 3253568

Frequently Asked Questions

What is the IUPAC name of diethyl-[[5-[(E)-N-[(4-fluorophenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl]azanium?
The IUPAC name of diethyl-[[5-[(E)-N-[(4-fluorophenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl]azanium (CID 135776889) is diethyl-[[5-[(E)-N-[(4-fluorophenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl]azanium.
What is the SMILES notation for diethyl-[[5-[(E)-N-[(4-fluorophenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl]azanium?
The canonical SMILES for diethyl-[[5-[(E)-N-[(4-fluorophenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl]azanium is CC[NH+](CC)Cc1cc(/C(C)=N/NC(=S)NCc2ccc(F)cc2)ccc1O.
What is the InChIKey of diethyl-[[5-[(E)-N-[(4-fluorophenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl]azanium?
The InChIKey is VZDKMICTBOETTL-BUVRLJJBSA-O. The full InChI is InChI=1S/C21H27FN4OS/c1-4-26(5-2)14-18-12-17(8-11-20(18)27)15(3)24-25-21(28)23-13-16-6-9-19(22)10-7-16/h6-12,27H,4-5,13-14H2,1-3H3,(H2,23,25,28)/p+1/b24-15+.
What are the key properties of diethyl-[[5-[(E)-N-[(4-fluorophenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl]azanium?
diethyl-[[5-[(E)-N-[(4-fluorophenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl]azanium has a molecular weight of 403.55 g/mol, XLogP of 2.34, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[[5-[(E)-N-[(4-fluorophenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl]azanium is sourced from PubChem (CID 135776889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).