2-[4-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetonitrile

C19H13N3O3S — CID 4656000

IUPAC2-[4-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(C=C2C(=O)NC(=S)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C19H13N3O3S/c20-10-11-25-15-8-6-13(7-9-15)12-16-17(23)21-19(26)22(18(16)24)14-4-2-1-3-5-14/h1-9,12H,11H2,(H,21,23,26)
InChIKeyRGIZWEJLZIKWOT-UHFFFAOYSA-N
MW363.40 g/mol
LogP2.42
Rot. Bonds4

About 2-[4-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetonitrile

2-[4-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetonitrile (PubChem CID 4656000) has the molecular formula C19H13N3O3S and a molecular weight of 363.40 g/mol. Its IUPAC name is 2-[4-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetonitrile
PubChem CID4656000
Molecular FormulaC19H13N3O3S
Molecular Weight363.40 g/mol
Exact Mass363.07
IUPAC Name2-[4-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(C=C2C(=O)NC(=S)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C19H13N3O3S/c20-10-11-25-15-8-6-13(7-9-15)12-16-17(23)21-19(26)22(18(16)24)14-4-2-1-3-5-14/h1-9,12H,11H2,(H,21,23,26)
InChIKeyRGIZWEJLZIKWOT-UHFFFAOYSA-N
XLogP2.42
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

(5E)-1-phenyl-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1354902
5-[(4-ethoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90709855
2-[2-methoxy-4-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetonitrile
CID 6737676
1-(4-ethylphenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3916265
5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91340298
5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91136060
5-benzylidene-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90781377
5-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90934280
2-[4-[(E)-[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 1491911
1-(4-chlorophenyl)-5-[[4-(2-phenylethenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91453424
(5E)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5344589
5-[(3,4-dichlorophenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90772523

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetonitrile (CID 4656000) is 2-[4-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetonitrile is N#CCOc1ccc(C=C2C(=O)NC(=S)N(c3ccccc3)C2=O)cc1.
What is the InChIKey of 2-[4-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetonitrile?
The InChIKey is RGIZWEJLZIKWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O3S/c20-10-11-25-15-8-6-13(7-9-15)12-16-17(23)21-19(26)22(18(16)24)14-4-2-1-3-5-14/h1-9,12H,11H2,(H,21,23,26).
What are the key properties of 2-[4-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetonitrile?
2-[4-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetonitrile has a molecular weight of 363.40 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 4656000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).