(5E)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C18H21N3O2S — CID 50854866

IUPAC(5E)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)/C(=C/c2ccn(C3CCCCC3)c2)C(=O)NC1=S
InChIInChI=1S/C18H21N3O2S/c1-2-9-21-17(23)15(16(22)19-18(21)24)11-13-8-10-20(12-13)14-6-4-3-5-7-14/h2,8,10-12,14H,1,3-7,9H2,(H,19,22,24)/b15-11+
InChIKeyWCMACZRIKKQIIF-RVDMUPIBSA-N
MW343.45 g/mol
LogP2.81
Rot. Bonds4

About (5E)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 50854866) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is (5E)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID50854866
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name(5E)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)/C(=C/c2ccn(C3CCCCC3)c2)C(=O)NC1=S
InChIInChI=1S/C18H21N3O2S/c1-2-9-21-17(23)15(16(22)19-18(21)24)11-13-8-10-20(12-13)14-6-4-3-5-7-14/h2,8,10-12,14H,1,3-7,9H2,(H,19,22,24)/b15-11+
InChIKeyWCMACZRIKKQIIF-RVDMUPIBSA-N
XLogP2.81
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.81
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': 'isolated_alkene', '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

(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50854883
(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50854846
(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50854863
5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50854111
(5Z)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1-(2,3-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50854617
(5E)-1-prop-2-enyl-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2180166
(5Z)-1-(4-bromo-2-methylphenyl)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50854601
(5Z)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50854600
5-[(1-methylpyrazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91302383
(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 50854938
(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 877902
1-prop-2-enyl-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91007663

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 50854866) is (5E)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)/C(=C/c2ccn(C3CCCCC3)c2)C(=O)NC1=S.
What is the InChIKey of (5E)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is WCMACZRIKKQIIF-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-2-9-21-17(23)15(16(22)19-18(21)24)11-13-8-10-20(12-13)14-6-4-3-5-7-14/h2,8,10-12,14H,1,3-7,9H2,(H,19,22,24)/b15-11+.
What are the key properties of (5E)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 343.45 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 50854866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).