(5Z)-1-cyclohexyl-5-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C17H21N5O2S — CID 1322777

IUPAC(5Z)-1-cyclohexyl-5-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN(C)c1ncc(/C=C2/C(=O)NC(=S)N(C3CCCCC3)C2=O)cn1
InChIInChI=1S/C17H21N5O2S/c1-21(2)16-18-9-11(10-19-16)8-13-14(23)20-17(25)22(15(13)24)12-6-4-3-5-7-12/h8-10,12H,3-7H2,1-2H3,(H,20,23,25)/b13-8-
InChIKeyQUXXIHWEMONHOM-JYRVWZFOSA-N
MW359.46 g/mol
LogP1.50
Rot. Bonds3

About (5Z)-1-cyclohexyl-5-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-1-cyclohexyl-5-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1322777) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is (5Z)-1-cyclohexyl-5-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-1-cyclohexyl-5-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1322777
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC Name(5Z)-1-cyclohexyl-5-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN(C)c1ncc(/C=C2/C(=O)NC(=S)N(C3CCCCC3)C2=O)cn1
InChIInChI=1S/C17H21N5O2S/c1-21(2)16-18-9-11(10-19-16)8-13-14(23)20-17(25)22(15(13)24)12-6-4-3-5-7-12/h8-10,12H,3-7H2,1-2H3,(H,20,23,25)/b13-8-
InChIKeyQUXXIHWEMONHOM-JYRVWZFOSA-N
XLogP1.50
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (5Z)-1-cyclohexyl-5-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-1-cyclohexyl-5-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1322777) is (5Z)-1-cyclohexyl-5-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-1-cyclohexyl-5-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-1-cyclohexyl-5-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CN(C)c1ncc(/C=C2/C(=O)NC(=S)N(C3CCCCC3)C2=O)cn1.
What is the InChIKey of (5Z)-1-cyclohexyl-5-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is QUXXIHWEMONHOM-JYRVWZFOSA-N. The full InChI is InChI=1S/C17H21N5O2S/c1-21(2)16-18-9-11(10-19-16)8-13-14(23)20-17(25)22(15(13)24)12-6-4-3-5-7-12/h8-10,12H,3-7H2,1-2H3,(H,20,23,25)/b13-8-.
What are the key properties of (5Z)-1-cyclohexyl-5-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-1-cyclohexyl-5-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 359.46 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-cyclohexyl-5-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1322777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).