5-(5-methylthiophen-2-yl)-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione

C25H20N4O2S3 — CID 133184014

IUPAC5-(5-methylthiophen-2-yl)-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1ccc(C2C(c3ccccn3)NC(=S)N2c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)s1
InChIInChI=1S/C25H20N4O2S3/c1-16-5-14-22(33-16)24-23(21-4-2-3-15-26-21)27-25(32)28(24)17-6-10-19(11-7-17)34-20-12-8-18(9-13-20)29(30)31/h2-15,23-24H,1H3,(H,27,32)
InChIKeyHWRWYWIVDLYUDT-UHFFFAOYSA-N
MW504.66 g/mol
LogP6.69
Rot. Bonds6

About 5-(5-methylthiophen-2-yl)-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione

5-(5-methylthiophen-2-yl)-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133184014) has the molecular formula C25H20N4O2S3 and a molecular weight of 504.66 g/mol. Its IUPAC name is 5-(5-methylthiophen-2-yl)-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name5-(5-methylthiophen-2-yl)-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID133184014
Molecular FormulaC25H20N4O2S3
Molecular Weight504.66 g/mol
Exact Mass504.07
IUPAC Name5-(5-methylthiophen-2-yl)-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1ccc(C2C(c3ccccn3)NC(=S)N2c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)s1
InChIInChI=1S/C25H20N4O2S3/c1-16-5-14-22(33-16)24-23(21-4-2-3-15-26-21)27-25(32)28(24)17-6-10-19(11-7-17)34-20-12-8-18(9-13-20)29(30)31/h2-15,23-24H,1H3,(H,27,32)
InChIKeyHWRWYWIVDLYUDT-UHFFFAOYSA-N
XLogP6.69
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.66
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133184023
5-(5-methylfuran-2-yl)-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133183938
N-[4-[(4S,5R)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 100610761
5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133178086
5-[1-(2-methoxyphenyl)pyrrol-2-yl]-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133184043
(4R,5S)-5-(5-methylthiophen-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100596598
3-[2,5-dimethyl-3-[3-[4-(4-nitrophenyl)sulfanylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 133178045
2-methoxy-N-[4-[(4S,5S)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 100566269
1-(3-chloro-4-methoxyphenyl)-5-(5-methylthiophen-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133224433
1-(3,5-dimethylphenyl)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133158485
4-chloro-3-[5-[3-[4-(4-nitrophenyl)sulfanylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 133178120
5-(5-chlorothiophen-2-yl)-1-(3,4-dimethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133158132

Frequently Asked Questions

What is the IUPAC name of 5-(5-methylthiophen-2-yl)-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of 5-(5-methylthiophen-2-yl)-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133184014) is 5-(5-methylthiophen-2-yl)-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for 5-(5-methylthiophen-2-yl)-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for 5-(5-methylthiophen-2-yl)-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1ccc(C2C(c3ccccn3)NC(=S)N2c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)s1.
What is the InChIKey of 5-(5-methylthiophen-2-yl)-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is HWRWYWIVDLYUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2S3/c1-16-5-14-22(33-16)24-23(21-4-2-3-15-26-21)27-25(32)28(24)17-6-10-19(11-7-17)34-20-12-8-18(9-13-20)29(30)31/h2-15,23-24H,1H3,(H,27,32).
What are the key properties of 5-(5-methylthiophen-2-yl)-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione?
5-(5-methylthiophen-2-yl)-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 504.66 g/mol, XLogP of 6.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methylthiophen-2-yl)-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133184014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).