(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene-(ethylcarbamothioylamino)azanium

C11H15BrN3O2S+ — CID 5211818

IUPAC(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene-(ethylcarbamothioylamino)azanium
SMILESCCNC(=S)N[NH+]=Cc1cc(Br)cc(OC)c1O
InChIInChI=1S/C11H14BrN3O2S/c1-3-13-11(18)15-14-6-7-4-8(12)5-9(17-2)10(7)16/h4-6,16H,3H2,1-2H3,(H2,13,15,18)/p+1
InChIKeyPJSVRWDXEZRSFJ-UHFFFAOYSA-O
MW333.23 g/mol
LogP0.06
Rot. Bonds4

About (5-bromo-2-hydroxy-3-methoxyphenyl)methylidene-(ethylcarbamothioylamino)azanium

(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene-(ethylcarbamothioylamino)azanium (PubChem CID 5211818) has the molecular formula C11H15BrN3O2S+ and a molecular weight of 333.23 g/mol. Its IUPAC name is (5-bromo-2-hydroxy-3-methoxyphenyl)methylidene-(ethylcarbamothioylamino)azanium.

Molecular Properties

Compound Name(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene-(ethylcarbamothioylamino)azanium
PubChem CID5211818
Molecular FormulaC11H15BrN3O2S+
Molecular Weight333.23 g/mol
Exact Mass332.01
IUPAC Name(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene-(ethylcarbamothioylamino)azanium
SMILESCCNC(=S)N[NH+]=Cc1cc(Br)cc(OC)c1O
InChIInChI=1S/C11H14BrN3O2S/c1-3-13-11(18)15-14-6-7-4-8(12)5-9(17-2)10(7)16/h4-6,16H,3H2,1-2H3,(H2,13,15,18)/p+1
InChIKeyPJSVRWDXEZRSFJ-UHFFFAOYSA-O
XLogP0.06
TPSA67.49 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

(3,5-dibromo-2-hydroxyphenyl)methylidene-(ethylcarbamothioylamino)azanium
CID 4069599
(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium
CID 3663072
(ethylcarbamothioylamino)-[(3,4,5-trimethoxyphenyl)methylidene]azanium
CID 3622820
(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium
CID 135615689
(methylcarbamothioylamino)-[(2,4,5-trimethoxyphenyl)methylidene]azanium
CID 3463502
(ethylcarbamothioylamino)-[(2-propoxyphenyl)methylidene]azanium
CID 5211816
1-benzyl-3-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 135731232
4-bromo-2-methoxy-6-(3-sulfanylprop-1-enyl)phenol
CID 169456438
1-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea
CID 135689950
(E)-(3,4-dihydroxyphenyl)methylidene-(ethylcarbamothioylamino)azanium
CID 162678578
[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(ethylcarbamothioylamino)azanium
CID 4607950
(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium
CID 135715669

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-hydroxy-3-methoxyphenyl)methylidene-(ethylcarbamothioylamino)azanium?
The IUPAC name of (5-bromo-2-hydroxy-3-methoxyphenyl)methylidene-(ethylcarbamothioylamino)azanium (CID 5211818) is (5-bromo-2-hydroxy-3-methoxyphenyl)methylidene-(ethylcarbamothioylamino)azanium.
What is the SMILES notation for (5-bromo-2-hydroxy-3-methoxyphenyl)methylidene-(ethylcarbamothioylamino)azanium?
The canonical SMILES for (5-bromo-2-hydroxy-3-methoxyphenyl)methylidene-(ethylcarbamothioylamino)azanium is CCNC(=S)N[NH+]=Cc1cc(Br)cc(OC)c1O.
What is the InChIKey of (5-bromo-2-hydroxy-3-methoxyphenyl)methylidene-(ethylcarbamothioylamino)azanium?
The InChIKey is PJSVRWDXEZRSFJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H14BrN3O2S/c1-3-13-11(18)15-14-6-7-4-8(12)5-9(17-2)10(7)16/h4-6,16H,3H2,1-2H3,(H2,13,15,18)/p+1.
What are the key properties of (5-bromo-2-hydroxy-3-methoxyphenyl)methylidene-(ethylcarbamothioylamino)azanium?
(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene-(ethylcarbamothioylamino)azanium has a molecular weight of 333.23 g/mol, XLogP of 0.06, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-hydroxy-3-methoxyphenyl)methylidene-(ethylcarbamothioylamino)azanium is sourced from PubChem (CID 5211818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).