N-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinane-5-carbothioamide

C11H8ClN3O3S — CID 3038011

IUPACN-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinane-5-carbothioamide
SMILESO=C1NC(=O)C(C(=S)Nc2ccc(Cl)cc2)C(=O)N1
InChIInChI=1S/C11H8ClN3O3S/c12-5-1-3-6(4-2-5)13-10(19)7-8(16)14-11(18)15-9(7)17/h1-4,7H,(H,13,19)(H2,14,15,16,17,18)
InChIKeyZTGKPAZXLZBQMO-UHFFFAOYSA-N
MW297.72 g/mol
LogP1.06
Rot. Bonds2

About N-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinane-5-carbothioamide

N-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinane-5-carbothioamide (PubChem CID 3038011) has the molecular formula C11H8ClN3O3S and a molecular weight of 297.72 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinane-5-carbothioamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinane-5-carbothioamide
PubChem CID3038011
Molecular FormulaC11H8ClN3O3S
Molecular Weight297.72 g/mol
Exact Mass297.00
IUPAC NameN-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinane-5-carbothioamide
SMILESO=C1NC(=O)C(C(=S)Nc2ccc(Cl)cc2)C(=O)N1
InChIInChI=1S/C11H8ClN3O3S/c12-5-1-3-6(4-2-5)13-10(19)7-8(16)14-11(18)15-9(7)17/h1-4,7H,(H,13,19)(H2,14,15,16,17,18)
InChIKeyZTGKPAZXLZBQMO-UHFFFAOYSA-N
XLogP1.06
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.72
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinane-5-carbothioamide?
The IUPAC name of N-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinane-5-carbothioamide (CID 3038011) is N-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinane-5-carbothioamide.
What is the SMILES notation for N-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinane-5-carbothioamide?
The canonical SMILES for N-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinane-5-carbothioamide is O=C1NC(=O)C(C(=S)Nc2ccc(Cl)cc2)C(=O)N1.
What is the InChIKey of N-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinane-5-carbothioamide?
The InChIKey is ZTGKPAZXLZBQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O3S/c12-5-1-3-6(4-2-5)13-10(19)7-8(16)14-11(18)15-9(7)17/h1-4,7H,(H,13,19)(H2,14,15,16,17,18).
What are the key properties of N-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinane-5-carbothioamide?
N-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinane-5-carbothioamide has a molecular weight of 297.72 g/mol, XLogP of 1.06, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinane-5-carbothioamide is sourced from PubChem (CID 3038011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).