N,4-dimethylaniline;5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione

C13H15N3O2S — CID 144530672

IUPACN,4-dimethylaniline;5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=C1C(=O)NC(=S)NC1=O.CNc1ccc(C)cc1
InChIInChI=1S/C8H11N.C5H4N2O2S/c1-7-3-5-8(9-2)6-4-7;1-2-3(8)6-5(10)7-4(2)9/h3-6,9H,1-2H3;1H2,(H2,6,7,8,9,10)
InChIKeyUVXIYNVLTYZULL-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.11
Rot. Bonds1

About N,4-dimethylaniline;5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione

N,4-dimethylaniline;5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 144530672) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is N,4-dimethylaniline;5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound NameN,4-dimethylaniline;5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID144530672
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC NameN,4-dimethylaniline;5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=C1C(=O)NC(=S)NC1=O.CNc1ccc(C)cc1
InChIInChI=1S/C8H11N.C5H4N2O2S/c1-7-3-5-8(9-2)6-4-7;1-2-3(8)6-5(10)7-4(2)9/h3-6,9H,1-2H3;1H2,(H2,6,7,8,9,10)
InChIKeyUVXIYNVLTYZULL-UHFFFAOYSA-N
XLogP1.11
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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-dimethylaniline;5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of N,4-dimethylaniline;5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 144530672) is N,4-dimethylaniline;5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for N,4-dimethylaniline;5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for N,4-dimethylaniline;5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione is C=C1C(=O)NC(=S)NC1=O.CNc1ccc(C)cc1.
What is the InChIKey of N,4-dimethylaniline;5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is UVXIYNVLTYZULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N.C5H4N2O2S/c1-7-3-5-8(9-2)6-4-7;1-2-3(8)6-5(10)7-4(2)9/h3-6,9H,1-2H3;1H2,(H2,6,7,8,9,10).
What are the key properties of N,4-dimethylaniline;5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione?
N,4-dimethylaniline;5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 277.35 g/mol, XLogP of 1.11, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethylaniline;5-methylidene-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 144530672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).