N-[2-methyl-4-[5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide

C21H22N4O2S3 — CID 133207937

IUPACN-[2-methyl-4-[5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
SMILESCc1cc(N2C(=S)NC(c3ccccn3)C2c2sccc2C)ccc1NS(C)(=O)=O
InChIInChI=1S/C21H22N4O2S3/c1-13-9-11-29-20(13)19-18(17-6-4-5-10-22-17)23-21(28)25(19)15-7-8-16(14(2)12-15)24-30(3,26)27/h4-12,18-19,24H,1-3H3,(H,23,28)
InChIKeyGUTZGVUGKSVBHH-UHFFFAOYSA-N
MW458.63 g/mol
LogP4.31
Rot. Bonds5

About N-[2-methyl-4-[5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide

N-[2-methyl-4-[5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (PubChem CID 133207937) has the molecular formula C21H22N4O2S3 and a molecular weight of 458.63 g/mol. Its IUPAC name is N-[2-methyl-4-[5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-methyl-4-[5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
PubChem CID133207937
Molecular FormulaC21H22N4O2S3
Molecular Weight458.63 g/mol
Exact Mass458.09
IUPAC NameN-[2-methyl-4-[5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
SMILESCc1cc(N2C(=S)NC(c3ccccn3)C2c2sccc2C)ccc1NS(C)(=O)=O
InChIInChI=1S/C21H22N4O2S3/c1-13-9-11-29-20(13)19-18(17-6-4-5-10-22-17)23-21(28)25(19)15-7-8-16(14(2)12-15)24-30(3,26)27/h4-12,18-19,24H,1-3H3,(H,23,28)
InChIKeyGUTZGVUGKSVBHH-UHFFFAOYSA-N
XLogP4.31
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.63
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(4R,5S)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
CID 100635467
N-[4-[(4S,5S)-5-(5-chlorothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
CID 100635334
N-[4-[(4S,5S)-5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
CID 100634993
N-[2-methyl-4-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]methanesulfonamide
CID 100637839
N-[2-methyl-4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]methanesulfonamide
CID 100637853
N-[4-[5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
CID 133207956
N-[2-methyl-4-[(4S,5R)-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 100636366
N-[4-[5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
CID 133207978
N-[4-[5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
CID 133208046
N-[4-[(4R,5S)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
CID 100640371
N-[4-[5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
CID 133207973
N-[4-[(4S,5S)-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
CID 100639527

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-[5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-methyl-4-[5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (CID 133207937) is N-[2-methyl-4-[5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-methyl-4-[5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-methyl-4-[5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is Cc1cc(N2C(=S)NC(c3ccccn3)C2c2sccc2C)ccc1NS(C)(=O)=O.
What is the InChIKey of N-[2-methyl-4-[5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?
The InChIKey is GUTZGVUGKSVBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S3/c1-13-9-11-29-20(13)19-18(17-6-4-5-10-22-17)23-21(28)25(19)15-7-8-16(14(2)12-15)24-30(3,26)27/h4-12,18-19,24H,1-3H3,(H,23,28).
What are the key properties of N-[2-methyl-4-[5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?
N-[2-methyl-4-[5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide has a molecular weight of 458.63 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-[5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 133207937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).