1,3-bis[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]imidazolidine-2-thione

C27H38N6O4S3 — CID 3101518

IUPAC1,3-bis[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]imidazolidine-2-thione
SMILESCc1ccc(S(=O)(=O)N2CCN(CN3CCN(CN4CCN(S(=O)(=O)c5ccc(C)cc5)CC4)C3=S)CC2)cc1
InChIInChI=1S/C27H38N6O4S3/c1-23-3-7-25(8-4-23)39(34,35)32-17-11-28(12-18-32)21-30-15-16-31(27(30)38)22-29-13-19-33(20-14-29)40(36,37)26-9-5-24(2)6-10-26/h3-10H,11-22H2,1-2H3
InChIKeyHQUUVYDFKMGRHN-UHFFFAOYSA-N
MW606.84 g/mol
LogP1.43
Rot. Bonds8

About 1,3-bis[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]imidazolidine-2-thione

1,3-bis[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]imidazolidine-2-thione (PubChem CID 3101518) has the molecular formula C27H38N6O4S3 and a molecular weight of 606.84 g/mol. Its IUPAC name is 1,3-bis[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]imidazolidine-2-thione.

Molecular Properties

Compound Name1,3-bis[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]imidazolidine-2-thione
PubChem CID3101518
Molecular FormulaC27H38N6O4S3
Molecular Weight606.84 g/mol
Exact Mass606.21
IUPAC Name1,3-bis[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]imidazolidine-2-thione
SMILESCc1ccc(S(=O)(=O)N2CCN(CN3CCN(CN4CCN(S(=O)(=O)c5ccc(C)cc5)CC4)C3=S)CC2)cc1
InChIInChI=1S/C27H38N6O4S3/c1-23-3-7-25(8-4-23)39(34,35)32-17-11-28(12-18-32)21-30-15-16-31(27(30)38)22-29-13-19-33(20-14-29)40(36,37)26-9-5-24(2)6-10-26/h3-10H,11-22H2,1-2H3
InChIKeyHQUUVYDFKMGRHN-UHFFFAOYSA-N
XLogP1.43
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.84
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-oxazolidine-2-thione
CID 18133839
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622
1-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)piperazine
CID 113072895
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8742873
5-(methylamino)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione
CID 9235283
4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butanenitrile
CID 8691903
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
2-hydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 16769203
3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-2-one
CID 110709795
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-2-ol
CID 111105694
1-(4-methylphenyl)sulfonyl-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine
CID 22772839

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]imidazolidine-2-thione?
The IUPAC name of 1,3-bis[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]imidazolidine-2-thione (CID 3101518) is 1,3-bis[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]imidazolidine-2-thione.
What is the SMILES notation for 1,3-bis[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]imidazolidine-2-thione?
The canonical SMILES for 1,3-bis[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]imidazolidine-2-thione is Cc1ccc(S(=O)(=O)N2CCN(CN3CCN(CN4CCN(S(=O)(=O)c5ccc(C)cc5)CC4)C3=S)CC2)cc1.
What is the InChIKey of 1,3-bis[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]imidazolidine-2-thione?
The InChIKey is HQUUVYDFKMGRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O4S3/c1-23-3-7-25(8-4-23)39(34,35)32-17-11-28(12-18-32)21-30-15-16-31(27(30)38)22-29-13-19-33(20-14-29)40(36,37)26-9-5-24(2)6-10-26/h3-10H,11-22H2,1-2H3.
What are the key properties of 1,3-bis[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]imidazolidine-2-thione?
1,3-bis[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]imidazolidine-2-thione has a molecular weight of 606.84 g/mol, XLogP of 1.43, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]imidazolidine-2-thione is sourced from PubChem (CID 3101518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).