5-(4-bromothiophen-2-yl)-1-butyl-4-pyridin-2-ylimidazolidine-2-thione

C16H18BrN3S2 — CID 133222187

IUPAC5-(4-bromothiophen-2-yl)-1-butyl-4-pyridin-2-ylimidazolidine-2-thione
SMILESCCCCN1C(=S)NC(c2ccccn2)C1c1cc(Br)cs1
InChIInChI=1S/C16H18BrN3S2/c1-2-3-8-20-15(13-9-11(17)10-22-13)14(19-16(20)21)12-6-4-5-7-18-12/h4-7,9-10,14-15H,2-3,8H2,1H3,(H,19,21)
InChIKeyRBTDJWKJNPSGNV-UHFFFAOYSA-N
MW396.38 g/mol
LogP4.68
Rot. Bonds5

About 5-(4-bromothiophen-2-yl)-1-butyl-4-pyridin-2-ylimidazolidine-2-thione

5-(4-bromothiophen-2-yl)-1-butyl-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133222187) has the molecular formula C16H18BrN3S2 and a molecular weight of 396.38 g/mol. Its IUPAC name is 5-(4-bromothiophen-2-yl)-1-butyl-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name5-(4-bromothiophen-2-yl)-1-butyl-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID133222187
Molecular FormulaC16H18BrN3S2
Molecular Weight396.38 g/mol
Exact Mass395.01
IUPAC Name5-(4-bromothiophen-2-yl)-1-butyl-4-pyridin-2-ylimidazolidine-2-thione
SMILESCCCCN1C(=S)NC(c2ccccn2)C1c1cc(Br)cs1
InChIInChI=1S/C16H18BrN3S2/c1-2-3-8-20-15(13-9-11(17)10-22-13)14(19-16(20)21)12-6-4-5-7-18-12/h4-7,9-10,14-15H,2-3,8H2,1H3,(H,19,21)
InChIKeyRBTDJWKJNPSGNV-UHFFFAOYSA-N
XLogP4.68
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-bromothiophen-2-yl)-1-propyl-4-pyridin-2-ylimidazolidine-2-thione
CID 133221859
5-(4-bromothiophen-2-yl)-1-methyl-4-pyridin-2-ylimidazolidine-2-thione
CID 133221350
5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione
CID 133181646
1-benzyl-5-(4-bromothiophen-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133181019
3-[5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide
CID 133209572
3-[5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide
CID 133218499
3-[(4R,5R)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide
CID 100708319
3-[(4S,5R)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide
CID 100708326
(4S,5S)-5-(4-bromothiophen-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125076560
3-[(4R,5S)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
CID 100726839
(4R,5R)-5-(4-bromothiophen-2-yl)-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione
CID 100522494
(4S,5S)-5-(4-bromothiophen-2-yl)-1-cyclopentyl-4-pyridin-2-ylimidazolidine-2-thione
CID 100522485

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromothiophen-2-yl)-1-butyl-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of 5-(4-bromothiophen-2-yl)-1-butyl-4-pyridin-2-ylimidazolidine-2-thione (CID 133222187) is 5-(4-bromothiophen-2-yl)-1-butyl-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for 5-(4-bromothiophen-2-yl)-1-butyl-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for 5-(4-bromothiophen-2-yl)-1-butyl-4-pyridin-2-ylimidazolidine-2-thione is CCCCN1C(=S)NC(c2ccccn2)C1c1cc(Br)cs1.
What is the InChIKey of 5-(4-bromothiophen-2-yl)-1-butyl-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is RBTDJWKJNPSGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3S2/c1-2-3-8-20-15(13-9-11(17)10-22-13)14(19-16(20)21)12-6-4-5-7-18-12/h4-7,9-10,14-15H,2-3,8H2,1H3,(H,19,21).
What are the key properties of 5-(4-bromothiophen-2-yl)-1-butyl-4-pyridin-2-ylimidazolidine-2-thione?
5-(4-bromothiophen-2-yl)-1-butyl-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 396.38 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromothiophen-2-yl)-1-butyl-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133222187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).