3-propyl-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidin-4-one

C14H19N3OS — CID 900308

IUPAC3-propyl-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidin-4-one
SMILESCCCN1C(=O)C(=Cc2cc(C)n(C)c2C)NC1=S
InChIInChI=1S/C14H19N3OS/c1-5-6-17-13(18)12(15-14(17)19)8-11-7-9(2)16(4)10(11)3/h7-8H,5-6H2,1-4H3,(H,15,19)
InChIKeyQWOYMHXAYUALLO-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.11
Rot. Bonds3

About 3-propyl-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidin-4-one

3-propyl-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidin-4-one (PubChem CID 900308) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 3-propyl-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidin-4-one.

Molecular Properties

Compound Name3-propyl-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidin-4-one
PubChem CID900308
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name3-propyl-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidin-4-one
SMILESCCCN1C(=O)C(=Cc2cc(C)n(C)c2C)NC1=S
InChIInChI=1S/C14H19N3OS/c1-5-6-17-13(18)12(15-14(17)19)8-11-7-9(2)16(4)10(11)3/h7-8H,5-6H2,1-4H3,(H,15,19)
InChIKeyQWOYMHXAYUALLO-UHFFFAOYSA-N
XLogP2.11
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_F(8)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 126138577
(5E)-3-butyl-5-[(2-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545490
(5Z)-5-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 5453121
5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 5062595
5-[(2-ethoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 4282680
5-[(2,4-diethoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 3478308
(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-propylimidazolidine-2,4-dione
CID 126245593
(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 6165176
(5Z)-5-[(5-bromo-3-chloro-2-methoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 126098890
(5Z)-5-[(3-hydroxy-2-methoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 166435040
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 17465390
5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 5051457

Frequently Asked Questions

What is the IUPAC name of 3-propyl-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidin-4-one?
The IUPAC name of 3-propyl-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidin-4-one (CID 900308) is 3-propyl-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidin-4-one.
What is the SMILES notation for 3-propyl-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidin-4-one?
The canonical SMILES for 3-propyl-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidin-4-one is CCCN1C(=O)C(=Cc2cc(C)n(C)c2C)NC1=S.
What is the InChIKey of 3-propyl-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidin-4-one?
The InChIKey is QWOYMHXAYUALLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-5-6-17-13(18)12(15-14(17)19)8-11-7-9(2)16(4)10(11)3/h7-8H,5-6H2,1-4H3,(H,15,19).
What are the key properties of 3-propyl-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidin-4-one?
3-propyl-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidin-4-one has a molecular weight of 277.39 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]imidazolidin-4-one is sourced from PubChem (CID 900308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).