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

C8H5Br3Cl2N2S — CID 21407556

IUPAC(2,4,6-tribromo-3,5-dichlorophenyl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1c(Br)c(Cl)c(Br)c(Cl)c1Br
InChIInChI=1S/C8H5Br3Cl2N2S/c9-3-2(1-16-8(14)15)4(10)7(13)5(11)6(3)12/h1H2,(H3,14,15)
InChIKeySXBOBBBYHSJCQI-UHFFFAOYSA-N
MW471.83 g/mol
LogP5.41
Rot. Bonds2

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

(2,4,6-tribromo-3,5-dichlorophenyl)methyl carbamimidothioate (PubChem CID 21407556) has the molecular formula C8H5Br3Cl2N2S and a molecular weight of 471.83 g/mol. Its IUPAC name is (2,4,6-tribromo-3,5-dichlorophenyl)methyl carbamimidothioate.

Molecular Properties

Compound Name(2,4,6-tribromo-3,5-dichlorophenyl)methyl carbamimidothioate
PubChem CID21407556
Molecular FormulaC8H5Br3Cl2N2S
Molecular Weight471.83 g/mol
Exact Mass467.71
IUPAC Name(2,4,6-tribromo-3,5-dichlorophenyl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1c(Br)c(Cl)c(Br)c(Cl)c1Br
InChIInChI=1S/C8H5Br3Cl2N2S/c9-3-2(1-16-8(14)15)4(10)7(13)5(11)6(3)12/h1H2,(H3,14,15)
InChIKeySXBOBBBYHSJCQI-UHFFFAOYSA-N
XLogP5.41
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.83
LogP ≤ 55.41
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'}

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-tribromo-3,5-dichlorophenyl)methyl carbamimidothioate?
The IUPAC name of (2,4,6-tribromo-3,5-dichlorophenyl)methyl carbamimidothioate (CID 21407556) is (2,4,6-tribromo-3,5-dichlorophenyl)methyl carbamimidothioate.
What is the SMILES notation for (2,4,6-tribromo-3,5-dichlorophenyl)methyl carbamimidothioate?
The canonical SMILES for (2,4,6-tribromo-3,5-dichlorophenyl)methyl carbamimidothioate is [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?
The InChIKey is SXBOBBBYHSJCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Br3Cl2N2S/c9-3-2(1-16-8(14)15)4(10)7(13)5(11)6(3)12/h1H2,(H3,14,15).
What are the key properties of (2,4,6-tribromo-3,5-dichlorophenyl)methyl carbamimidothioate?
(2,4,6-tribromo-3,5-dichlorophenyl)methyl carbamimidothioate has a molecular weight of 471.83 g/mol, XLogP of 5.41, 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 is sourced from PubChem (CID 21407556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).