5-[(4-butan-2-yloxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C18H21IN2O4S — CID 2915160

IUPAC5-[(4-butan-2-yloxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCC(C)Oc1c(I)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OC
InChIInChI=1S/C18H21IN2O4S/c1-6-10(2)25-15-13(19)8-11(9-14(15)24-5)7-12-16(22)20(3)18(26)21(4)17(12)23/h7-10H,6H2,1-5H3
InChIKeyYHHKFCPGLCHVQU-UHFFFAOYSA-N
MW488.35 g/mol
LogP3.08
Rot. Bonds5

About 5-[(4-butan-2-yloxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(4-butan-2-yloxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2915160) has the molecular formula C18H21IN2O4S and a molecular weight of 488.35 g/mol. Its IUPAC name is 5-[(4-butan-2-yloxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(4-butan-2-yloxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2915160
Molecular FormulaC18H21IN2O4S
Molecular Weight488.35 g/mol
Exact Mass488.03
IUPAC Name5-[(4-butan-2-yloxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCC(C)Oc1c(I)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OC
InChIInChI=1S/C18H21IN2O4S/c1-6-10(2)25-15-13(19)8-11(9-14(15)24-5)7-12-16(22)20(3)18(26)21(4)17(12)23/h7-10H,6H2,1-5H3
InChIKeyYHHKFCPGLCHVQU-UHFFFAOYSA-N
XLogP3.08
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.35
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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

5-[(4-butan-2-yloxy-3-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2915872
(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126244106
5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124533099
5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 1347721
5-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124533199
5-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3412447
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126145034
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]imidazolidine-2,4-dione
CID 126057174
5-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124533201
(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
CID 126214940
5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 21215560
(5E)-1-(1,3-benzodioxol-5-yl)-5-[[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 124532084

Frequently Asked Questions

What is the IUPAC name of 5-[(4-butan-2-yloxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(4-butan-2-yloxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2915160) is 5-[(4-butan-2-yloxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(4-butan-2-yloxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(4-butan-2-yloxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCC(C)Oc1c(I)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OC.
What is the InChIKey of 5-[(4-butan-2-yloxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is YHHKFCPGLCHVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21IN2O4S/c1-6-10(2)25-15-13(19)8-11(9-14(15)24-5)7-12-16(22)20(3)18(26)21(4)17(12)23/h7-10H,6H2,1-5H3.
What are the key properties of 5-[(4-butan-2-yloxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(4-butan-2-yloxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 488.35 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-butan-2-yloxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2915160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).