(E)-(2,5-dihydroxyphenyl)methylidene-(ethylcarbamothioylamino)azanium

C10H14N3O2S+ — CID 162678580

IUPAC(E)-(2,5-dihydroxyphenyl)methylidene-(ethylcarbamothioylamino)azanium
SMILESCCNC(=S)N/[NH+]=C/c1cc(O)ccc1O
InChIInChI=1S/C10H13N3O2S/c1-2-11-10(16)13-12-6-7-5-8(14)3-4-9(7)15/h3-6,14-15H,2H2,1H3,(H2,11,13,16)/p+1/b12-6+
InChIKeyHCOXBSXZYFWFSP-WUXMJOGZSA-O
MW240.31 g/mol
LogP-1.00
Rot. Bonds3

About (E)-(2,5-dihydroxyphenyl)methylidene-(ethylcarbamothioylamino)azanium

(E)-(2,5-dihydroxyphenyl)methylidene-(ethylcarbamothioylamino)azanium (PubChem CID 162678580) has the molecular formula C10H14N3O2S+ and a molecular weight of 240.31 g/mol. Its IUPAC name is (E)-(2,5-dihydroxyphenyl)methylidene-(ethylcarbamothioylamino)azanium.

Molecular Properties

Compound Name(E)-(2,5-dihydroxyphenyl)methylidene-(ethylcarbamothioylamino)azanium
PubChem CID162678580
Molecular FormulaC10H14N3O2S+
Molecular Weight240.31 g/mol
Exact Mass240.08
IUPAC Name(E)-(2,5-dihydroxyphenyl)methylidene-(ethylcarbamothioylamino)azanium
SMILESCCNC(=S)N/[NH+]=C/c1cc(O)ccc1O
InChIInChI=1S/C10H13N3O2S/c1-2-11-10(16)13-12-6-7-5-8(14)3-4-9(7)15/h3-6,14-15H,2H2,1H3,(H2,11,13,16)/p+1/b12-6+
InChIKeyHCOXBSXZYFWFSP-WUXMJOGZSA-O
XLogP-1.00
TPSA78.49 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 5-1.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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

Salicylaldehyde Thiosemicarbazone
CID 135423926
N1-Phenethyl-2-(2-hydroxybenzylidene)hydrazine-1-carbothioamide
CID 135472960
N1-(3-methoxypropyl)-2-(4-hydroxybenzylidene)hydrazine-1-carbothioamide
CID 135520591
2-(4-Cyclohexylthiosemicarbazono)methyl-phenol
CID 135676207
2-[(2-hydroxyphenyl)methylene]-N-(3-methoxypropyl)hydrazine-1-carbothioamide
CID 135452581
[(E)-(3-hydroxyphenyl)methylideneamino]thiourea
CID 6875532
3-(4-Cyclohexylthiosemicarbazono)methyl-phenol
CID 9729029
2-Hydroxybenzaldehyde thiosemicarbazone
CID 727917
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-methylthiourea
CID 135533447
3-[(2,3-Dihydroxyphenyl)methylideneamino]-1,1-dimethylthiourea
CID 135925130
1-cyclohexyl-3-[(Z)-(3-hydroxyphenyl)methylideneamino]thiourea
CID 8157662
1-tert-butyl-3-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]thiourea
CID 135445536

Frequently Asked Questions

What is the IUPAC name of (E)-(2,5-dihydroxyphenyl)methylidene-(ethylcarbamothioylamino)azanium?
The IUPAC name of (E)-(2,5-dihydroxyphenyl)methylidene-(ethylcarbamothioylamino)azanium (CID 162678580) is (E)-(2,5-dihydroxyphenyl)methylidene-(ethylcarbamothioylamino)azanium.
What is the SMILES notation for (E)-(2,5-dihydroxyphenyl)methylidene-(ethylcarbamothioylamino)azanium?
The canonical SMILES for (E)-(2,5-dihydroxyphenyl)methylidene-(ethylcarbamothioylamino)azanium is CCNC(=S)N/[NH+]=C/c1cc(O)ccc1O.
What is the InChIKey of (E)-(2,5-dihydroxyphenyl)methylidene-(ethylcarbamothioylamino)azanium?
The InChIKey is HCOXBSXZYFWFSP-WUXMJOGZSA-O. The full InChI is InChI=1S/C10H13N3O2S/c1-2-11-10(16)13-12-6-7-5-8(14)3-4-9(7)15/h3-6,14-15H,2H2,1H3,(H2,11,13,16)/p+1/b12-6+.
What are the key properties of (E)-(2,5-dihydroxyphenyl)methylidene-(ethylcarbamothioylamino)azanium?
(E)-(2,5-dihydroxyphenyl)methylidene-(ethylcarbamothioylamino)azanium has a molecular weight of 240.31 g/mol, XLogP of -1.00, 3 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-(2,5-dihydroxyphenyl)methylidene-(ethylcarbamothioylamino)azanium is sourced from PubChem (CID 162678580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).