methyl N-benzoyl-N'-(2,6-dichloro-4-formyl-3-pyridinyl)carbamimidothioate

C15H11Cl2N3O2S — CID 170187834

IUPACmethyl N-benzoyl-N'-(2,6-dichloro-4-formyl-3-pyridinyl)carbamimidothioate
SMILESCS/C(=N\c1c(C=O)cc(Cl)nc1Cl)NC(=O)c1ccccc1
InChIInChI=1S/C15H11Cl2N3O2S/c1-23-15(20-14(22)9-5-3-2-4-6-9)19-12-10(8-21)7-11(16)18-13(12)17/h2-8H,1H3,(H,19,20,22)
InChIKeyKNEVOAYPBBLPEM-UHFFFAOYSA-N
MW368.25 g/mol
LogP3.98
Rot. Bonds3

About methyl N-benzoyl-N'-(2,6-dichloro-4-formyl-3-pyridinyl)carbamimidothioate

methyl N-benzoyl-N'-(2,6-dichloro-4-formyl-3-pyridinyl)carbamimidothioate (PubChem CID 170187834) has the molecular formula C15H11Cl2N3O2S and a molecular weight of 368.25 g/mol. Its IUPAC name is methyl N-benzoyl-N'-(2,6-dichloro-4-formyl-3-pyridinyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-benzoyl-N'-(2,6-dichloro-4-formyl-3-pyridinyl)carbamimidothioate
PubChem CID170187834
Molecular FormulaC15H11Cl2N3O2S
Molecular Weight368.25 g/mol
Exact Mass366.99
IUPAC Namemethyl N-benzoyl-N'-(2,6-dichloro-4-formyl-3-pyridinyl)carbamimidothioate
SMILESCS/C(=N\c1c(C=O)cc(Cl)nc1Cl)NC(=O)c1ccccc1
InChIInChI=1S/C15H11Cl2N3O2S/c1-23-15(20-14(22)9-5-3-2-4-6-9)19-12-10(8-21)7-11(16)18-13(12)17/h2-8H,1H3,(H,19,20,22)
InChIKeyKNEVOAYPBBLPEM-UHFFFAOYSA-N
XLogP3.98
TPSA71.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.25
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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 methyl N-benzoyl-N'-(2,6-dichloro-4-formyl-3-pyridinyl)carbamimidothioate?
The IUPAC name of methyl N-benzoyl-N'-(2,6-dichloro-4-formyl-3-pyridinyl)carbamimidothioate (CID 170187834) is methyl N-benzoyl-N'-(2,6-dichloro-4-formyl-3-pyridinyl)carbamimidothioate.
What is the SMILES notation for methyl N-benzoyl-N'-(2,6-dichloro-4-formyl-3-pyridinyl)carbamimidothioate?
The canonical SMILES for methyl N-benzoyl-N'-(2,6-dichloro-4-formyl-3-pyridinyl)carbamimidothioate is CS/C(=N\c1c(C=O)cc(Cl)nc1Cl)NC(=O)c1ccccc1.
What is the InChIKey of methyl N-benzoyl-N'-(2,6-dichloro-4-formyl-3-pyridinyl)carbamimidothioate?
The InChIKey is KNEVOAYPBBLPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N3O2S/c1-23-15(20-14(22)9-5-3-2-4-6-9)19-12-10(8-21)7-11(16)18-13(12)17/h2-8H,1H3,(H,19,20,22).
What are the key properties of methyl N-benzoyl-N'-(2,6-dichloro-4-formyl-3-pyridinyl)carbamimidothioate?
methyl N-benzoyl-N'-(2,6-dichloro-4-formyl-3-pyridinyl)carbamimidothioate has a molecular weight of 368.25 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-benzoyl-N'-(2,6-dichloro-4-formyl-3-pyridinyl)carbamimidothioate is sourced from PubChem (CID 170187834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).