(2,4,6-tribromo-3,5-dichlorophenyl)methyl carbamimidothioate;hydrochloride

C8H6Br3Cl3N2S — CID 173454513

IUPAC(2,4,6-tribromo-3,5-dichlorophenyl)methyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCc1c(Br)c(Cl)c(Br)c(Cl)c1Br
InChIInChI=1S/C8H5Br3Cl2N2S.ClH/c9-3-2(1-16-8(14)15)4(10)7(13)5(11)6(3)12;/h1H2,(H3,14,15);1H
InChIKeyFEDFHXNNDQZEMR-UHFFFAOYSA-N
MW508.29 g/mol
LogP5.83
Rot. Bonds2

About (2,4,6-tribromo-3,5-dichlorophenyl)methyl carbamimidothioate;hydrochloride

(2,4,6-tribromo-3,5-dichlorophenyl)methyl carbamimidothioate;hydrochloride (PubChem CID 173454513) has the molecular formula C8H6Br3Cl3N2S and a molecular weight of 508.29 g/mol. Its IUPAC name is (2,4,6-tribromo-3,5-dichlorophenyl)methyl carbamimidothioate;hydrochloride.

Molecular Properties

Compound Name(2,4,6-tribromo-3,5-dichlorophenyl)methyl carbamimidothioate;hydrochloride
PubChem CID173454513
Molecular FormulaC8H6Br3Cl3N2S
Molecular Weight508.29 g/mol
Exact Mass503.69
IUPAC Name(2,4,6-tribromo-3,5-dichlorophenyl)methyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCc1c(Br)c(Cl)c(Br)c(Cl)c1Br
InChIInChI=1S/C8H5Br3Cl2N2S.ClH/c9-3-2(1-16-8(14)15)4(10)7(13)5(11)6(3)12;/h1H2,(H3,14,15);1H
InChIKeyFEDFHXNNDQZEMR-UHFFFAOYSA-N
XLogP5.83
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.29
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2,4,6-tribromo-3,5-dichlorophenyl)methyl carbamimidothioate;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,4,6-tribromo-3,5-dichlorophenyl)methyl carbamimidothioate;hydrochloride?
The IUPAC name of (2,4,6-tribromo-3,5-dichlorophenyl)methyl carbamimidothioate;hydrochloride (CID 173454513) is (2,4,6-tribromo-3,5-dichlorophenyl)methyl carbamimidothioate;hydrochloride.
What is the SMILES notation for (2,4,6-tribromo-3,5-dichlorophenyl)methyl carbamimidothioate;hydrochloride?
The canonical SMILES for (2,4,6-tribromo-3,5-dichlorophenyl)methyl carbamimidothioate;hydrochloride is Cl.[H]/N=C(\N)SCc1c(Br)c(Cl)c(Br)c(Cl)c1Br.
What is the InChIKey of (2,4,6-tribromo-3,5-dichlorophenyl)methyl carbamimidothioate;hydrochloride?
The InChIKey is FEDFHXNNDQZEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Br3Cl2N2S.ClH/c9-3-2(1-16-8(14)15)4(10)7(13)5(11)6(3)12;/h1H2,(H3,14,15);1H.
What are the key properties of (2,4,6-tribromo-3,5-dichlorophenyl)methyl carbamimidothioate;hydrochloride?
(2,4,6-tribromo-3,5-dichlorophenyl)methyl carbamimidothioate;hydrochloride has a molecular weight of 508.29 g/mol, XLogP of 5.83, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-tribromo-3,5-dichlorophenyl)methyl carbamimidothioate;hydrochloride is sourced from PubChem (CID 173454513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).