(3,5-dibromo-2-hydroxyphenyl)methylidene-(ethylcarbamothioylamino)azanium

C10H12Br2N3OS+ — CID 4069599

IUPAC(3,5-dibromo-2-hydroxyphenyl)methylidene-(ethylcarbamothioylamino)azanium
SMILESCCNC(=S)N[NH+]=Cc1cc(Br)cc(Br)c1O
InChIInChI=1S/C10H11Br2N3OS/c1-2-13-10(17)15-14-5-6-3-7(11)4-8(12)9(6)16/h3-5,16H,2H2,1H3,(H2,13,15,17)/p+1
InChIKeyPZLNDRPABDGZQI-UHFFFAOYSA-O
MW382.10 g/mol
LogP0.82
Rot. Bonds3

About (3,5-dibromo-2-hydroxyphenyl)methylidene-(ethylcarbamothioylamino)azanium

(3,5-dibromo-2-hydroxyphenyl)methylidene-(ethylcarbamothioylamino)azanium (PubChem CID 4069599) has the molecular formula C10H12Br2N3OS+ and a molecular weight of 382.10 g/mol. Its IUPAC name is (3,5-dibromo-2-hydroxyphenyl)methylidene-(ethylcarbamothioylamino)azanium.

Molecular Properties

Compound Name(3,5-dibromo-2-hydroxyphenyl)methylidene-(ethylcarbamothioylamino)azanium
PubChem CID4069599
Molecular FormulaC10H12Br2N3OS+
Molecular Weight382.10 g/mol
Exact Mass379.91
IUPAC Name(3,5-dibromo-2-hydroxyphenyl)methylidene-(ethylcarbamothioylamino)azanium
SMILESCCNC(=S)N[NH+]=Cc1cc(Br)cc(Br)c1O
InChIInChI=1S/C10H11Br2N3OS/c1-2-13-10(17)15-14-5-6-3-7(11)4-8(12)9(6)16/h3-5,16H,2H2,1H3,(H2,13,15,17)/p+1
InChIKeyPZLNDRPABDGZQI-UHFFFAOYSA-O
XLogP0.82
TPSA58.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.10
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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'}

Analyze (3,5-dibromo-2-hydroxyphenyl)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

(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene-(ethylcarbamothioylamino)azanium
CID 5211818
(E)-(3,4-dihydroxyphenyl)methylidene-(ethylcarbamothioylamino)azanium
CID 162678578
1-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-ethylthiourea
CID 135625883
(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium
CID 3663072
(ethylcarbamothioylamino)-[(2-hydroxy-5-nitrophenyl)methylidene]azanium
CID 5211821
2,4-dibromo-6-(ethyliminomethyl)phenol
CID 139079595
(ethylcarbamothioylamino)-[(2-propoxyphenyl)methylidene]azanium
CID 5211816
(ethylcarbamothioylamino)-[(3,4,5-trimethoxyphenyl)methylidene]azanium
CID 3622820
1-[(Z)-(3-bromo-4-hydroxy-5-iodophenyl)methylideneamino]-3-ethylthiourea
CID 137157534
(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium
CID 135615689
2,4-dibromo-6-[(E)-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylidenehydrazinylidene]methyl]phenol
CID 135459439
5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6245353

Frequently Asked Questions

What is the IUPAC name of (3,5-dibromo-2-hydroxyphenyl)methylidene-(ethylcarbamothioylamino)azanium?
The IUPAC name of (3,5-dibromo-2-hydroxyphenyl)methylidene-(ethylcarbamothioylamino)azanium (CID 4069599) is (3,5-dibromo-2-hydroxyphenyl)methylidene-(ethylcarbamothioylamino)azanium.
What is the SMILES notation for (3,5-dibromo-2-hydroxyphenyl)methylidene-(ethylcarbamothioylamino)azanium?
The canonical SMILES for (3,5-dibromo-2-hydroxyphenyl)methylidene-(ethylcarbamothioylamino)azanium is CCNC(=S)N[NH+]=Cc1cc(Br)cc(Br)c1O.
What is the InChIKey of (3,5-dibromo-2-hydroxyphenyl)methylidene-(ethylcarbamothioylamino)azanium?
The InChIKey is PZLNDRPABDGZQI-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H11Br2N3OS/c1-2-13-10(17)15-14-5-6-3-7(11)4-8(12)9(6)16/h3-5,16H,2H2,1H3,(H2,13,15,17)/p+1.
What are the key properties of (3,5-dibromo-2-hydroxyphenyl)methylidene-(ethylcarbamothioylamino)azanium?
(3,5-dibromo-2-hydroxyphenyl)methylidene-(ethylcarbamothioylamino)azanium has a molecular weight of 382.10 g/mol, XLogP of 0.82, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dibromo-2-hydroxyphenyl)methylidene-(ethylcarbamothioylamino)azanium is sourced from PubChem (CID 4069599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).