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

C23H29N3O2S — CID 1390596

IUPAC(5Z)-5-[[4-(azepan-1-yl)phenyl]methylidene]-1-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(C2CCCCC2)C(=O)/C1=C\c1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C23H29N3O2S/c27-21-20(22(28)26(23(29)24-21)19-8-4-3-5-9-19)16-17-10-12-18(13-11-17)25-14-6-1-2-7-15-25/h10-13,16,19H,1-9,14-15H2,(H,24,27,29)/b20-16-
InChIKeyZFPIKNJXEVJMBQ-SILNSSARSA-N
MW411.57 g/mol
LogP4.03
Rot. Bonds3

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

(5Z)-5-[[4-(azepan-1-yl)phenyl]methylidene]-1-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1390596) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is (5Z)-5-[[4-(azepan-1-yl)phenyl]methylidene]-1-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-(azepan-1-yl)phenyl]methylidene]-1-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1390596
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC Name(5Z)-5-[[4-(azepan-1-yl)phenyl]methylidene]-1-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(C2CCCCC2)C(=O)/C1=C\c1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C23H29N3O2S/c27-21-20(22(28)26(23(29)24-21)19-8-4-3-5-9-19)16-17-10-12-18(13-11-17)25-14-6-1-2-7-15-25/h10-13,16,19H,1-9,14-15H2,(H,24,27,29)/b20-16-
InChIKeyZFPIKNJXEVJMBQ-SILNSSARSA-N
XLogP4.03
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', '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-prop-2-enyl-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2180166
5-[(4-piperidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 21212299
(5Z)-5-[(4-bromophenyl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
CID 1325241
(5Z)-1-(2-methoxyethyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 21380711
(5E)-1-(4-chlorophenyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2201904
(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1398480
5-[[4-(azepan-1-yl)phenyl]methylidene]-1-(4-ethoxycyclohexa-1,3-dien-1-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1398416
(5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-cyclohexyl-1,3-diazinane-2,4,6-trione
CID 1325464
(5E)-1-(4-chlorophenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1323842
(5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
CID 7357068
(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50854883
(5Z)-1-cyclohexyl-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 18531630

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-(azepan-1-yl)phenyl]methylidene]-1-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-5-[[4-(azepan-1-yl)phenyl]methylidene]-1-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1390596) is (5Z)-5-[[4-(azepan-1-yl)phenyl]methylidene]-1-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-5-[[4-(azepan-1-yl)phenyl]methylidene]-1-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-5-[[4-(azepan-1-yl)phenyl]methylidene]-1-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(C2CCCCC2)C(=O)/C1=C\c1ccc(N2CCCCCC2)cc1.
What is the InChIKey of (5Z)-5-[[4-(azepan-1-yl)phenyl]methylidene]-1-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is ZFPIKNJXEVJMBQ-SILNSSARSA-N. The full InChI is InChI=1S/C23H29N3O2S/c27-21-20(22(28)26(23(29)24-21)19-8-4-3-5-9-19)16-17-10-12-18(13-11-17)25-14-6-1-2-7-15-25/h10-13,16,19H,1-9,14-15H2,(H,24,27,29)/b20-16-.
What are the key properties of (5Z)-5-[[4-(azepan-1-yl)phenyl]methylidene]-1-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-5-[[4-(azepan-1-yl)phenyl]methylidene]-1-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 411.57 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-(azepan-1-yl)phenyl]methylidene]-1-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1390596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).