(5R)-5-[(4-iodo-3-methylphenyl)iminomethyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C19H16IN3O2S — CID 40989658

IUPAC(5R)-5-[(4-iodo-3-methylphenyl)iminomethyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(N2C(=O)[C@H](/C=N/c3ccc(I)c(C)c3)C(=O)NC2=S)cc1
InChIInChI=1S/C19H16IN3O2S/c1-11-3-6-14(7-4-11)23-18(25)15(17(24)22-19(23)26)10-21-13-5-8-16(20)12(2)9-13/h3-10,15H,1-2H3,(H,22,24,26)/b21-10+/t15-/m1/s1
InChIKeyPQMRJCHPCDEMAF-SBUZPKSBSA-N
MW477.33 g/mol
LogP3.67
Rot. Bonds3

About (5R)-5-[(4-iodo-3-methylphenyl)iminomethyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5R)-5-[(4-iodo-3-methylphenyl)iminomethyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 40989658) has the molecular formula C19H16IN3O2S and a molecular weight of 477.33 g/mol. Its IUPAC name is (5R)-5-[(4-iodo-3-methylphenyl)iminomethyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5R)-5-[(4-iodo-3-methylphenyl)iminomethyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID40989658
Molecular FormulaC19H16IN3O2S
Molecular Weight477.33 g/mol
Exact Mass477.00
IUPAC Name(5R)-5-[(4-iodo-3-methylphenyl)iminomethyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(N2C(=O)[C@H](/C=N/c3ccc(I)c(C)c3)C(=O)NC2=S)cc1
InChIInChI=1S/C19H16IN3O2S/c1-11-3-6-14(7-4-11)23-18(25)15(17(24)22-19(23)26)10-21-13-5-8-16(20)12(2)9-13/h3-10,15H,1-2H3,(H,22,24,26)/b21-10+/t15-/m1/s1
InChIKeyPQMRJCHPCDEMAF-SBUZPKSBSA-N
XLogP3.67
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.33
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(4-iodo-3-methylphenyl)iminomethyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5R)-5-[(4-iodo-3-methylphenyl)iminomethyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 40989658) is (5R)-5-[(4-iodo-3-methylphenyl)iminomethyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5R)-5-[(4-iodo-3-methylphenyl)iminomethyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5R)-5-[(4-iodo-3-methylphenyl)iminomethyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccc(N2C(=O)[C@H](/C=N/c3ccc(I)c(C)c3)C(=O)NC2=S)cc1.
What is the InChIKey of (5R)-5-[(4-iodo-3-methylphenyl)iminomethyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is PQMRJCHPCDEMAF-SBUZPKSBSA-N. The full InChI is InChI=1S/C19H16IN3O2S/c1-11-3-6-14(7-4-11)23-18(25)15(17(24)22-19(23)26)10-21-13-5-8-16(20)12(2)9-13/h3-10,15H,1-2H3,(H,22,24,26)/b21-10+/t15-/m1/s1.
What are the key properties of (5R)-5-[(4-iodo-3-methylphenyl)iminomethyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5R)-5-[(4-iodo-3-methylphenyl)iminomethyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 477.33 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(4-iodo-3-methylphenyl)iminomethyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 40989658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).