(E)-2-cyano-3-[(5R)-1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]-N,N-dimethylprop-2-enamide

C18H18N4O3S — CID 124534377

IUPAC(E)-2-cyano-3-[(5R)-1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]-N,N-dimethylprop-2-enamide
SMILESCc1ccc(N2C(=O)[C@H](/C=C(\C#N)C(=O)N(C)C)C(=O)NC2=S)cc1C
InChIInChI=1S/C18H18N4O3S/c1-10-5-6-13(7-11(10)2)22-17(25)14(15(23)20-18(22)26)8-12(9-19)16(24)21(3)4/h5-8,14H,1-4H3,(H,20,23,26)/b12-8+/t14-/m1/s1
InChIKeySBEKDKNSGYKBPS-CEFACKQISA-N
MW370.43 g/mol
LogP1.21
Rot. Bonds3

About (E)-2-cyano-3-[(5R)-1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]-N,N-dimethylprop-2-enamide

(E)-2-cyano-3-[(5R)-1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]-N,N-dimethylprop-2-enamide (PubChem CID 124534377) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is (E)-2-cyano-3-[(5R)-1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]-N,N-dimethylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[(5R)-1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]-N,N-dimethylprop-2-enamide
PubChem CID124534377
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name(E)-2-cyano-3-[(5R)-1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]-N,N-dimethylprop-2-enamide
SMILESCc1ccc(N2C(=O)[C@H](/C=C(\C#N)C(=O)N(C)C)C(=O)NC2=S)cc1C
InChIInChI=1S/C18H18N4O3S/c1-10-5-6-13(7-11(10)2)22-17(25)14(15(23)20-18(22)26)8-12(9-19)16(24)21(3)4/h5-8,14H,1-4H3,(H,20,23,26)/b12-8+/t14-/m1/s1
InChIKeySBEKDKNSGYKBPS-CEFACKQISA-N
XLogP1.21
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (E)-2-cyano-3-[(5R)-1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]-N,N-dimethylprop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[(5R)-1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]-N,N-dimethylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[(5R)-1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]-N,N-dimethylprop-2-enamide (CID 124534377) is (E)-2-cyano-3-[(5R)-1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]-N,N-dimethylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[(5R)-1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]-N,N-dimethylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[(5R)-1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]-N,N-dimethylprop-2-enamide is Cc1ccc(N2C(=O)[C@H](/C=C(\C#N)C(=O)N(C)C)C(=O)NC2=S)cc1C.
What is the InChIKey of (E)-2-cyano-3-[(5R)-1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]-N,N-dimethylprop-2-enamide?
The InChIKey is SBEKDKNSGYKBPS-CEFACKQISA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-10-5-6-13(7-11(10)2)22-17(25)14(15(23)20-18(22)26)8-12(9-19)16(24)21(3)4/h5-8,14H,1-4H3,(H,20,23,26)/b12-8+/t14-/m1/s1.
What are the key properties of (E)-2-cyano-3-[(5R)-1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]-N,N-dimethylprop-2-enamide?
(E)-2-cyano-3-[(5R)-1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]-N,N-dimethylprop-2-enamide has a molecular weight of 370.43 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[(5R)-1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 124534377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).