1-(3-hydroxypropyl)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione

C16H20N4OS — CID 133155416

IUPAC1-(3-hydroxypropyl)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1ccc(C2C(c3ccccn3)NC(=S)N2CCCO)[nH]1
InChIInChI=1S/C16H20N4OS/c1-11-6-7-13(18-11)15-14(12-5-2-3-8-17-12)19-16(22)20(15)9-4-10-21/h2-3,5-8,14-15,18,21H,4,9-10H2,1H3,(H,19,22)
InChIKeyXSGLORNRPHOFQZ-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.07
Rot. Bonds5

About 1-(3-hydroxypropyl)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione

1-(3-hydroxypropyl)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133155416) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID133155416
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name1-(3-hydroxypropyl)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1ccc(C2C(c3ccccn3)NC(=S)N2CCCO)[nH]1
InChIInChI=1S/C16H20N4OS/c1-11-6-7-13(18-11)15-14(12-5-2-3-8-17-12)19-16(22)20(15)9-4-10-21/h2-3,5-8,14-15,18,21H,4,9-10H2,1H3,(H,19,22)
InChIKeyXSGLORNRPHOFQZ-UHFFFAOYSA-N
XLogP2.07
TPSA64.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(5-methyl-1H-pyrrol-2-yl)-1-propyl-4-pyridin-2-ylimidazolidine-2-thione
CID 133222005
3-[(4R,5R)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
CID 100671244
N-(2-methylphenyl)-3-[(4R,5S)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100725964
N-(4-fluorophenyl)-3-[(4R,5S)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100694047
5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133182058
5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133182085
1-[(4-methoxyphenyl)methyl]-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133181341
5-(5-methyl-1H-pyrrol-2-yl)-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133223679
(4S,5S)-5-(5-methyl-1H-pyrrol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 125076548
N-(2-methoxyphenyl)-3-[(4R,5S)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100719450
5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133182095
5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-1-(3-hydroxypropyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133182056

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of 1-(3-hydroxypropyl)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133155416) is 1-(3-hydroxypropyl)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for 1-(3-hydroxypropyl)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for 1-(3-hydroxypropyl)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1ccc(C2C(c3ccccn3)NC(=S)N2CCCO)[nH]1.
What is the InChIKey of 1-(3-hydroxypropyl)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is XSGLORNRPHOFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-11-6-7-13(18-11)15-14(12-5-2-3-8-17-12)19-16(22)20(15)9-4-10-21/h2-3,5-8,14-15,18,21H,4,9-10H2,1H3,(H,19,22).
What are the key properties of 1-(3-hydroxypropyl)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?
1-(3-hydroxypropyl)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 316.43 g/mol, XLogP of 2.07, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133155416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).