(5Z)-5-[(2-methoxynaphthalen-1-yl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C25H22N2O3S — CID 126245605

IUPAC(5Z)-5-[(2-methoxynaphthalen-1-yl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc2ccccc2c1/C=C1/C(=O)NC(=S)N(c2ccc(C(C)C)cc2)C1=O
InChIInChI=1S/C25H22N2O3S/c1-15(2)16-8-11-18(12-9-16)27-24(29)21(23(28)26-25(27)31)14-20-19-7-5-4-6-17(19)10-13-22(20)30-3/h4-15H,1-3H3,(H,26,28,31)/b21-14-
InChIKeyNHNMUJRUZQRIPW-STZFKDTASA-N
MW430.53 g/mol
LogP4.80
Rot. Bonds4

About (5Z)-5-[(2-methoxynaphthalen-1-yl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-5-[(2-methoxynaphthalen-1-yl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126245605) has the molecular formula C25H22N2O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is (5Z)-5-[(2-methoxynaphthalen-1-yl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-5-[(2-methoxynaphthalen-1-yl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126245605
Molecular FormulaC25H22N2O3S
Molecular Weight430.53 g/mol
Exact Mass430.14
IUPAC Name(5Z)-5-[(2-methoxynaphthalen-1-yl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc2ccccc2c1/C=C1/C(=O)NC(=S)N(c2ccc(C(C)C)cc2)C1=O
InChIInChI=1S/C25H22N2O3S/c1-15(2)16-8-11-18(12-9-16)27-24(29)21(23(28)26-25(27)31)14-20-19-7-5-4-6-17(19)10-13-22(20)30-3/h4-15H,1-3H3,(H,26,28,31)/b21-14-
InChIKeyNHNMUJRUZQRIPW-STZFKDTASA-N
XLogP4.80
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.80
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': '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-[(2-methoxynaphthalen-1-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91164712
(5E)-5-[(2,7-dimethoxynaphthalen-1-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 21214614
(5Z)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1238668
(5E)-1-(3-chloro-4-methylphenyl)-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126239096
(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126237884
(5E)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126254455
(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126387312
(5E)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126229543
(5Z)-1-(3,5-dimethylphenyl)-5-[(2-methoxynaphthalen-1-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6104871
(5E)-1-(3,5-dimethylphenyl)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126016129
(5E)-5-[[2-[(2S)-butan-2-yl]oxynaphthalen-1-yl]methylidene]-1-(2-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126259914
(5E)-1-(3,4-dichlorophenyl)-5-[(2,7-dimethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 40988848

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2-methoxynaphthalen-1-yl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-5-[(2-methoxynaphthalen-1-yl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126245605) is (5Z)-5-[(2-methoxynaphthalen-1-yl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-5-[(2-methoxynaphthalen-1-yl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-5-[(2-methoxynaphthalen-1-yl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1ccc2ccccc2c1/C=C1/C(=O)NC(=S)N(c2ccc(C(C)C)cc2)C1=O.
What is the InChIKey of (5Z)-5-[(2-methoxynaphthalen-1-yl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is NHNMUJRUZQRIPW-STZFKDTASA-N. The full InChI is InChI=1S/C25H22N2O3S/c1-15(2)16-8-11-18(12-9-16)27-24(29)21(23(28)26-25(27)31)14-20-19-7-5-4-6-17(19)10-13-22(20)30-3/h4-15H,1-3H3,(H,26,28,31)/b21-14-.
What are the key properties of (5Z)-5-[(2-methoxynaphthalen-1-yl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-5-[(2-methoxynaphthalen-1-yl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 430.53 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2-methoxynaphthalen-1-yl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126245605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).