(E)-(3,4-dihydroxyphenyl)methylidene-(ethylcarbamothioylamino)azanium

C10H14N3O2S+ — CID 162678578

IUPAC(E)-(3,4-dihydroxyphenyl)methylidene-(ethylcarbamothioylamino)azanium
SMILESCCNC(=S)N/[NH+]=C/c1ccc(O)c(O)c1
InChIInChI=1S/C10H13N3O2S/c1-2-11-10(16)13-12-6-7-3-4-8(14)9(15)5-7/h3-6,14-15H,2H2,1H3,(H2,11,13,16)/p+1/b12-6+
InChIKeyWJWMULSSSFEIJZ-WUXMJOGZSA-O
MW240.31 g/mol
LogP-1.00
Rot. Bonds3

About (E)-(3,4-dihydroxyphenyl)methylidene-(ethylcarbamothioylamino)azanium

(E)-(3,4-dihydroxyphenyl)methylidene-(ethylcarbamothioylamino)azanium (PubChem CID 162678578) has the molecular formula C10H14N3O2S+ and a molecular weight of 240.31 g/mol. Its IUPAC name is (E)-(3,4-dihydroxyphenyl)methylidene-(ethylcarbamothioylamino)azanium.

Molecular Properties

Compound Name(E)-(3,4-dihydroxyphenyl)methylidene-(ethylcarbamothioylamino)azanium
PubChem CID162678578
Molecular FormulaC10H14N3O2S+
Molecular Weight240.31 g/mol
Exact Mass240.08
IUPAC Name(E)-(3,4-dihydroxyphenyl)methylidene-(ethylcarbamothioylamino)azanium
SMILESCCNC(=S)N/[NH+]=C/c1ccc(O)c(O)c1
InChIInChI=1S/C10H13N3O2S/c1-2-11-10(16)13-12-6-7-3-4-8(14)9(15)5-7/h3-6,14-15H,2H2,1H3,(H2,11,13,16)/p+1/b12-6+
InChIKeyWJWMULSSSFEIJZ-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_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-(3,4-dihydroxyphenyl)methylidene-(ethylcarbamothioylamino)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-ethylthiourea
CID 135730861
(ethylcarbamothioylamino)-[(2-hydroxy-5-nitrophenyl)methylidene]azanium
CID 5211821
(3-ethoxy-4-hexoxyphenyl)methylidene-(ethylcarbamothioylamino)azanium
CID 4580803
(Z)-2-cyano-3-(3,4-dihydroxyphenyl)-N-ethylprop-2-enethioamide
CID 177341664
(3,5-dibromo-2-hydroxyphenyl)methylidene-(ethylcarbamothioylamino)azanium
CID 4069599
[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(ethylcarbamothioylamino)azanium
CID 4607950
[3-[(2-chlorophenyl)methoxy]phenyl]methylidene-(ethylcarbamothioylamino)azanium
CID 4517675
(ethylcarbamothioylamino)-[(2-propoxyphenyl)methylidene]azanium
CID 5211816
(3-ethoxy-4-methoxyphenyl)methylidene-(methylcarbamothioylamino)azanium
CID 3463500
(E)-(2-hydroxynaphthalen-1-yl)methylidene-(methylcarbamothioylamino)azanium
CID 135804342
4-[(E)-2-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzene-1,2-diol
CID 71680339
1-[(E)-1-(5-bromo-2-hydroxyphenyl)propylideneamino]-3-ethylthiourea
CID 135846338

Frequently Asked Questions

What is the IUPAC name of (E)-(3,4-dihydroxyphenyl)methylidene-(ethylcarbamothioylamino)azanium?
The IUPAC name of (E)-(3,4-dihydroxyphenyl)methylidene-(ethylcarbamothioylamino)azanium (CID 162678578) is (E)-(3,4-dihydroxyphenyl)methylidene-(ethylcarbamothioylamino)azanium.
What is the SMILES notation for (E)-(3,4-dihydroxyphenyl)methylidene-(ethylcarbamothioylamino)azanium?
The canonical SMILES for (E)-(3,4-dihydroxyphenyl)methylidene-(ethylcarbamothioylamino)azanium is CCNC(=S)N/[NH+]=C/c1ccc(O)c(O)c1.
What is the InChIKey of (E)-(3,4-dihydroxyphenyl)methylidene-(ethylcarbamothioylamino)azanium?
The InChIKey is WJWMULSSSFEIJZ-WUXMJOGZSA-O. The full InChI is InChI=1S/C10H13N3O2S/c1-2-11-10(16)13-12-6-7-3-4-8(14)9(15)5-7/h3-6,14-15H,2H2,1H3,(H2,11,13,16)/p+1/b12-6+.
What are the key properties of (E)-(3,4-dihydroxyphenyl)methylidene-(ethylcarbamothioylamino)azanium?
(E)-(3,4-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)-(3,4-dihydroxyphenyl)methylidene-(ethylcarbamothioylamino)azanium is sourced from PubChem (CID 162678578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).