(3,5-dibromo-4-hydroxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium

C11H12Br2N3OS+ — CID 4117183

IUPAC(3,5-dibromo-4-hydroxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium
SMILESC=CCNC(=S)N[NH+]=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C11H11Br2N3OS/c1-2-3-14-11(18)16-15-6-7-4-8(12)10(17)9(13)5-7/h2,4-6,17H,1,3H2,(H2,14,16,18)/p+1
InChIKeyZONGLHLNLSZLHG-UHFFFAOYSA-O
MW394.11 g/mol
LogP0.98
Rot. Bonds4

About (3,5-dibromo-4-hydroxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium

(3,5-dibromo-4-hydroxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium (PubChem CID 4117183) has the molecular formula C11H12Br2N3OS+ and a molecular weight of 394.11 g/mol. Its IUPAC name is (3,5-dibromo-4-hydroxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium.

Molecular Properties

Compound Name(3,5-dibromo-4-hydroxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium
PubChem CID4117183
Molecular FormulaC11H12Br2N3OS+
Molecular Weight394.11 g/mol
Exact Mass391.91
IUPAC Name(3,5-dibromo-4-hydroxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium
SMILESC=CCNC(=S)N[NH+]=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C11H11Br2N3OS/c1-2-3-14-11(18)16-15-6-7-4-8(12)10(17)9(13)5-7/h2,4-6,17H,1,3H2,(H2,14,16,18)/p+1
InChIKeyZONGLHLNLSZLHG-UHFFFAOYSA-O
XLogP0.98
TPSA58.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.11
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-dibromo-4-hydroxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium?
The IUPAC name of (3,5-dibromo-4-hydroxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium (CID 4117183) is (3,5-dibromo-4-hydroxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium.
What is the SMILES notation for (3,5-dibromo-4-hydroxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium?
The canonical SMILES for (3,5-dibromo-4-hydroxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium is C=CCNC(=S)N[NH+]=Cc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of (3,5-dibromo-4-hydroxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium?
The InChIKey is ZONGLHLNLSZLHG-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H11Br2N3OS/c1-2-3-14-11(18)16-15-6-7-4-8(12)10(17)9(13)5-7/h2,4-6,17H,1,3H2,(H2,14,16,18)/p+1.
What are the key properties of (3,5-dibromo-4-hydroxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium?
(3,5-dibromo-4-hydroxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium has a molecular weight of 394.11 g/mol, XLogP of 0.98, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dibromo-4-hydroxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium is sourced from PubChem (CID 4117183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).