1,3-dimethyl-5-[(3-methylthiophen-2-yl)methyl]-1,3-diazinane-2,4,6-trione

C12H14N2O3S — CID 2919725

IUPAC1,3-dimethyl-5-[(3-methylthiophen-2-yl)methyl]-1,3-diazinane-2,4,6-trione
SMILESCc1ccsc1CC1C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C12H14N2O3S/c1-7-4-5-18-9(7)6-8-10(15)13(2)12(17)14(3)11(8)16/h4-5,8H,6H2,1-3H3
InChIKeyKPOKGRKMKFOESI-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.27
Rot. Bonds2

About 1,3-dimethyl-5-[(3-methylthiophen-2-yl)methyl]-1,3-diazinane-2,4,6-trione

1,3-dimethyl-5-[(3-methylthiophen-2-yl)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 2919725) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 1,3-dimethyl-5-[(3-methylthiophen-2-yl)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dimethyl-5-[(3-methylthiophen-2-yl)methyl]-1,3-diazinane-2,4,6-trione
PubChem CID2919725
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name1,3-dimethyl-5-[(3-methylthiophen-2-yl)methyl]-1,3-diazinane-2,4,6-trione
SMILESCc1ccsc1CC1C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C12H14N2O3S/c1-7-4-5-18-9(7)6-8-10(15)13(2)12(17)14(3)11(8)16/h4-5,8H,6H2,1-3H3
InChIKeyKPOKGRKMKFOESI-UHFFFAOYSA-N
XLogP1.27
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[(3-methylthiophen-2-yl)methyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-dimethyl-5-[(3-methylthiophen-2-yl)methyl]-1,3-diazinane-2,4,6-trione (CID 2919725) is 1,3-dimethyl-5-[(3-methylthiophen-2-yl)methyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dimethyl-5-[(3-methylthiophen-2-yl)methyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-dimethyl-5-[(3-methylthiophen-2-yl)methyl]-1,3-diazinane-2,4,6-trione is Cc1ccsc1CC1C(=O)N(C)C(=O)N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-5-[(3-methylthiophen-2-yl)methyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is KPOKGRKMKFOESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-7-4-5-18-9(7)6-8-10(15)13(2)12(17)14(3)11(8)16/h4-5,8H,6H2,1-3H3.
What are the key properties of 1,3-dimethyl-5-[(3-methylthiophen-2-yl)methyl]-1,3-diazinane-2,4,6-trione?
1,3-dimethyl-5-[(3-methylthiophen-2-yl)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 266.32 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[(3-methylthiophen-2-yl)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2919725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).