5-(C,N-dimethylcarbonimidoyl)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C9H13N3O2S — CID 7048848

IUPAC5-(C,N-dimethylcarbonimidoyl)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC/N=C(\C)C1C(=O)N(C)C(=S)N(C)C1=O
InChIInChI=1S/C9H13N3O2S/c1-5(10-2)6-7(13)11(3)9(15)12(4)8(6)14/h6H,1-4H3/b10-5+
InChIKeyJCDZBOJRKJSQOX-BJMVGYQFSA-N
MW227.29 g/mol
LogP-0.09
Rot. Bonds1

About 5-(C,N-dimethylcarbonimidoyl)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-(C,N-dimethylcarbonimidoyl)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7048848) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is 5-(C,N-dimethylcarbonimidoyl)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(C,N-dimethylcarbonimidoyl)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7048848
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name5-(C,N-dimethylcarbonimidoyl)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC/N=C(\C)C1C(=O)N(C)C(=S)N(C)C1=O
InChIInChI=1S/C9H13N3O2S/c1-5(10-2)6-7(13)11(3)9(15)12(4)8(6)14/h6H,1-4H3/b10-5+
InChIKeyJCDZBOJRKJSQOX-BJMVGYQFSA-N
XLogP-0.09
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-Ethyl-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 87951084
5-(C,N-dimethylcarbonimidoyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7336458
5-(N-butyl-C-methylcarbonimidoyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 9112255

Frequently Asked Questions

What is the IUPAC name of 5-(C,N-dimethylcarbonimidoyl)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(C,N-dimethylcarbonimidoyl)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7048848) is 5-(C,N-dimethylcarbonimidoyl)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(C,N-dimethylcarbonimidoyl)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(C,N-dimethylcarbonimidoyl)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C/N=C(\C)C1C(=O)N(C)C(=S)N(C)C1=O.
What is the InChIKey of 5-(C,N-dimethylcarbonimidoyl)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is JCDZBOJRKJSQOX-BJMVGYQFSA-N. The full InChI is InChI=1S/C9H13N3O2S/c1-5(10-2)6-7(13)11(3)9(15)12(4)8(6)14/h6H,1-4H3/b10-5+.
What are the key properties of 5-(C,N-dimethylcarbonimidoyl)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(C,N-dimethylcarbonimidoyl)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 227.29 g/mol, XLogP of -0.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(C,N-dimethylcarbonimidoyl)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7048848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).