(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(furan-2-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C18H17N3O3S — CID 1305025

IUPAC(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(furan-2-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN(C)c1ccc(/C=C2/C(=O)NC(=S)N(Cc3ccco3)C2=O)cc1
InChIInChI=1S/C18H17N3O3S/c1-20(2)13-7-5-12(6-8-13)10-15-16(22)19-18(25)21(17(15)23)11-14-4-3-9-24-14/h3-10H,11H2,1-2H3,(H,19,22,25)/b15-10-
InChIKeyVWZFRPBEGQPUFS-GDNBJRDFSA-N
MW355.42 g/mol
LogP2.17
Rot. Bonds4

About (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(furan-2-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(furan-2-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1305025) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(furan-2-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(furan-2-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1305025
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(furan-2-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN(C)c1ccc(/C=C2/C(=O)NC(=S)N(Cc3ccco3)C2=O)cc1
InChIInChI=1S/C18H17N3O3S/c1-20(2)13-7-5-12(6-8-13)10-15-16(22)19-18(25)21(17(15)23)11-14-4-3-9-24-14/h3-10H,11H2,1-2H3,(H,19,22,25)/b15-10-
InChIKeyVWZFRPBEGQPUFS-GDNBJRDFSA-N
XLogP2.17
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.17
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': '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

1-(Furan-2-ylmethyl)-3-(2-methylphenyl)thiourea
CID 694026
1-[1-(3-Methylfuran-2-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 118409083
5-(2-Furanylmethyl)tetrahydro-1-phenyl-1,3,5-triazine-2(1H)-thione
CID 754478
(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 1911770
5-(2-Furylmethyl)-1-(4-methylphenyl)-1,3,5-triazinane-2-thione
CID 3546592
1-(4-Acetylphenyl)-3-(furan-2-ylmethyl)thiourea
CID 863535
5-Furan-2-ylmethylene-1-phenyl-2-thioxo-dihydro-pyrimidine-4,6-dione
CID 1559791
1-(furan-2-carbonyl)-N-(4-methylphenyl)piperidine-4-carboxamide
CID 6463949
3-(2-Furanylmethyl)-2-phenyl-1,2-dihydroquinazolin-4-one
CID 2928530
Furan-2-carboxylic acid [2,2,2-trichloro-1-(3-m-tolyl-thioureido)-ethyl]-amide
CID 3094957
3-[1-{2-[(2-cyclohex-1-en-1-ylethyl)amino]-2-oxoethyl}-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl]-N-(2-furylmethyl)propanamide
CID 3242228
2-[4-(furan-2-carbonyl)piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 795870

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(furan-2-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(furan-2-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1305025) is (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(furan-2-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(furan-2-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(furan-2-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CN(C)c1ccc(/C=C2/C(=O)NC(=S)N(Cc3ccco3)C2=O)cc1.
What is the InChIKey of (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(furan-2-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is VWZFRPBEGQPUFS-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-20(2)13-7-5-12(6-8-13)10-15-16(22)19-18(25)21(17(15)23)11-14-4-3-9-24-14/h3-10H,11H2,1-2H3,(H,19,22,25)/b15-10-.
What are the key properties of (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(furan-2-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(furan-2-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 355.42 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(furan-2-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1305025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).