5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

C16H20N2O3S — CID 2864489

IUPAC5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cc(C=C2NC(=S)NC2=O)ccc1OCCC(C)C
InChIInChI=1S/C16H20N2O3S/c1-10(2)6-7-21-13-5-4-11(9-14(13)20-3)8-12-15(19)18-16(22)17-12/h4-5,8-10H,6-7H2,1-3H3,(H2,17,18,19,22)
InChIKeyPVVAIOTUYUTLHA-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.47
Rot. Bonds6

About 5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 2864489) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID2864489
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cc(C=C2NC(=S)NC2=O)ccc1OCCC(C)C
InChIInChI=1S/C16H20N2O3S/c1-10(2)6-7-21-13-5-4-11(9-14(13)20-3)8-12-15(19)18-16(22)17-12/h4-5,8-10H,6-7H2,1-3H3,(H2,17,18,19,22)
InChIKeyPVVAIOTUYUTLHA-UHFFFAOYSA-N
XLogP2.47
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 5335957
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 717415
5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 3590203
5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 3977168
(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 7927974
5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2891414
(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 727334
5-[[4-[2-[2-[(2S)-butan-2-yl]phenoxy]ethoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2277576
5-[[2-methoxy-4-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 3896073
(5Z)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 825429
[2-methoxy-4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl] 4-fluorobenzenesulfonate
CID 50871583
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 2189796

Frequently Asked Questions

What is the IUPAC name of 5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 2864489) is 5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is COc1cc(C=C2NC(=S)NC2=O)ccc1OCCC(C)C.
What is the InChIKey of 5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is PVVAIOTUYUTLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-10(2)6-7-21-13-5-4-11(9-14(13)20-3)8-12-15(19)18-16(22)17-12/h4-5,8-10H,6-7H2,1-3H3,(H2,17,18,19,22).
What are the key properties of 5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 320.41 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 2864489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).