5-[(2-chloro-4-iodo-3-pyridinyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C13H9ClIN3O2S — CID 91144672

IUPAC5-[(2-chloro-4-iodo-3-pyridinyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=Cc2c(I)ccnc2Cl)C(=O)NC1=S
InChIInChI=1S/C13H9ClIN3O2S/c1-2-5-18-12(20)8(11(19)17-13(18)21)6-7-9(15)3-4-16-10(7)14/h2-4,6H,1,5H2,(H,17,19,21)
InChIKeyQKDNTAGYCZWIFG-UHFFFAOYSA-N
MW433.66 g/mol
LogP2.15
Rot. Bonds3

About 5-[(2-chloro-4-iodo-3-pyridinyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(2-chloro-4-iodo-3-pyridinyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91144672) has the molecular formula C13H9ClIN3O2S and a molecular weight of 433.66 g/mol. Its IUPAC name is 5-[(2-chloro-4-iodo-3-pyridinyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(2-chloro-4-iodo-3-pyridinyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID91144672
Molecular FormulaC13H9ClIN3O2S
Molecular Weight433.66 g/mol
Exact Mass432.91
IUPAC Name5-[(2-chloro-4-iodo-3-pyridinyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=Cc2c(I)ccnc2Cl)C(=O)NC1=S
InChIInChI=1S/C13H9ClIN3O2S/c1-2-5-18-12(20)8(11(19)17-13(18)21)6-7-9(15)3-4-16-10(7)14/h2-4,6H,1,5H2,(H,17,19,21)
InChIKeyQKDNTAGYCZWIFG-UHFFFAOYSA-N
XLogP2.15
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.66
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-iodo-3-pyridinyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(2-chloro-4-iodo-3-pyridinyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91144672) is 5-[(2-chloro-4-iodo-3-pyridinyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(2-chloro-4-iodo-3-pyridinyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(2-chloro-4-iodo-3-pyridinyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)C(=Cc2c(I)ccnc2Cl)C(=O)NC1=S.
What is the InChIKey of 5-[(2-chloro-4-iodo-3-pyridinyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is QKDNTAGYCZWIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClIN3O2S/c1-2-5-18-12(20)8(11(19)17-13(18)21)6-7-9(15)3-4-16-10(7)14/h2-4,6H,1,5H2,(H,17,19,21).
What are the key properties of 5-[(2-chloro-4-iodo-3-pyridinyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(2-chloro-4-iodo-3-pyridinyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 433.66 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-iodo-3-pyridinyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91144672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).