S-carbamimidoyl 2,4,6-trichloropyridine-3-carbothioate

C7H4Cl3N3OS — CID 174206640

IUPACS-carbamimidoyl 2,4,6-trichloropyridine-3-carbothioate
SMILES[H]/N=C(\N)SC(=O)c1c(Cl)cc(Cl)nc1Cl
InChIInChI=1S/C7H4Cl3N3OS/c8-2-1-3(9)13-5(10)4(2)6(14)15-7(11)12/h1H,(H3,11,12)
InChIKeyGXDNVSIFCUIQMM-UHFFFAOYSA-N
MW284.56 g/mol
LogP2.81
Rot. Bonds1

About S-carbamimidoyl 2,4,6-trichloropyridine-3-carbothioate

S-carbamimidoyl 2,4,6-trichloropyridine-3-carbothioate (PubChem CID 174206640) has the molecular formula C7H4Cl3N3OS and a molecular weight of 284.56 g/mol. Its IUPAC name is S-carbamimidoyl 2,4,6-trichloropyridine-3-carbothioate.

Molecular Properties

Compound NameS-carbamimidoyl 2,4,6-trichloropyridine-3-carbothioate
PubChem CID174206640
Molecular FormulaC7H4Cl3N3OS
Molecular Weight284.56 g/mol
Exact Mass282.91
IUPAC NameS-carbamimidoyl 2,4,6-trichloropyridine-3-carbothioate
SMILES[H]/N=C(\N)SC(=O)c1c(Cl)cc(Cl)nc1Cl
InChIInChI=1S/C7H4Cl3N3OS/c8-2-1-3(9)13-5(10)4(2)6(14)15-7(11)12/h1H,(H3,11,12)
InChIKeyGXDNVSIFCUIQMM-UHFFFAOYSA-N
XLogP2.81
TPSA79.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.56
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-carbamimidoyl 2,4,6-trichloropyridine-3-carbothioate?
The IUPAC name of S-carbamimidoyl 2,4,6-trichloropyridine-3-carbothioate (CID 174206640) is S-carbamimidoyl 2,4,6-trichloropyridine-3-carbothioate.
What is the SMILES notation for S-carbamimidoyl 2,4,6-trichloropyridine-3-carbothioate?
The canonical SMILES for S-carbamimidoyl 2,4,6-trichloropyridine-3-carbothioate is [H]/N=C(\N)SC(=O)c1c(Cl)cc(Cl)nc1Cl.
What is the InChIKey of S-carbamimidoyl 2,4,6-trichloropyridine-3-carbothioate?
The InChIKey is GXDNVSIFCUIQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Cl3N3OS/c8-2-1-3(9)13-5(10)4(2)6(14)15-7(11)12/h1H,(H3,11,12).
What are the key properties of S-carbamimidoyl 2,4,6-trichloropyridine-3-carbothioate?
S-carbamimidoyl 2,4,6-trichloropyridine-3-carbothioate has a molecular weight of 284.56 g/mol, XLogP of 2.81, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-carbamimidoyl 2,4,6-trichloropyridine-3-carbothioate is sourced from PubChem (CID 174206640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).