ethane;methyl N-[3-(4-methylphenyl)prop-1-en-2-yl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carboximidothioate

C27H39N3O2S2 — CID 143676259

IUPACethane;methyl N-[3-(4-methylphenyl)prop-1-en-2-yl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carboximidothioate
SMILESC=C(Cc1ccc(C)cc1)/N=C(\SC)N1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1.CC
InChIInChI=1S/C25H33N3O2S2.C2H6/c1-19(2)23-10-12-24(13-11-23)32(29,30)28-16-14-27(15-17-28)25(31-5)26-21(4)18-22-8-6-20(3)7-9-22;1-2/h6-13,19H,4,14-18H2,1-3,5H3;1-2H3/b26-25-;
InChIKeyFYBUZNDPPANMHM-OQKDUQJOSA-N
MW501.76 g/mol
LogP5.93
Rot. Bonds6

About ethane;methyl N-[3-(4-methylphenyl)prop-1-en-2-yl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carboximidothioate

ethane;methyl N-[3-(4-methylphenyl)prop-1-en-2-yl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carboximidothioate (PubChem CID 143676259) has the molecular formula C27H39N3O2S2 and a molecular weight of 501.76 g/mol. Its IUPAC name is ethane;methyl N-[3-(4-methylphenyl)prop-1-en-2-yl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carboximidothioate.

Molecular Properties

Compound Nameethane;methyl N-[3-(4-methylphenyl)prop-1-en-2-yl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carboximidothioate
PubChem CID143676259
Molecular FormulaC27H39N3O2S2
Molecular Weight501.76 g/mol
Exact Mass501.25
IUPAC Nameethane;methyl N-[3-(4-methylphenyl)prop-1-en-2-yl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carboximidothioate
SMILESC=C(Cc1ccc(C)cc1)/N=C(\SC)N1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1.CC
InChIInChI=1S/C25H33N3O2S2.C2H6/c1-19(2)23-10-12-24(13-11-23)32(29,30)28-16-14-27(15-17-28)25(31-5)26-21(4)18-22-8-6-20(3)7-9-22;1-2/h6-13,19H,4,14-18H2,1-3,5H3;1-2H3/b26-25-;
InChIKeyFYBUZNDPPANMHM-OQKDUQJOSA-N
XLogP5.93
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.76
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 3872906
2-(4-methoxyphenyl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 24686573
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 9326847
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
CID 9495863
(5-methylfuran-2-yl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 9344084
1-propan-2-yl-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 113072676
3-amino-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 119680786
2-(4-methylphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9326648
2-methylpropane;1-methyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 156878015
ethane;1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-one
CID 143985261
2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propanoic acid
CID 119134269
[(1R,2S)-2-methylcyclopropyl]-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 9344045

Frequently Asked Questions

What is the IUPAC name of ethane;methyl N-[3-(4-methylphenyl)prop-1-en-2-yl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carboximidothioate?
The IUPAC name of ethane;methyl N-[3-(4-methylphenyl)prop-1-en-2-yl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carboximidothioate (CID 143676259) is ethane;methyl N-[3-(4-methylphenyl)prop-1-en-2-yl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carboximidothioate.
What is the SMILES notation for ethane;methyl N-[3-(4-methylphenyl)prop-1-en-2-yl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carboximidothioate?
The canonical SMILES for ethane;methyl N-[3-(4-methylphenyl)prop-1-en-2-yl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carboximidothioate is C=C(Cc1ccc(C)cc1)/N=C(\SC)N1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1.CC.
What is the InChIKey of ethane;methyl N-[3-(4-methylphenyl)prop-1-en-2-yl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carboximidothioate?
The InChIKey is FYBUZNDPPANMHM-OQKDUQJOSA-N. The full InChI is InChI=1S/C25H33N3O2S2.C2H6/c1-19(2)23-10-12-24(13-11-23)32(29,30)28-16-14-27(15-17-28)25(31-5)26-21(4)18-22-8-6-20(3)7-9-22;1-2/h6-13,19H,4,14-18H2,1-3,5H3;1-2H3/b26-25-;.
What are the key properties of ethane;methyl N-[3-(4-methylphenyl)prop-1-en-2-yl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carboximidothioate?
ethane;methyl N-[3-(4-methylphenyl)prop-1-en-2-yl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carboximidothioate has a molecular weight of 501.76 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl N-[3-(4-methylphenyl)prop-1-en-2-yl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carboximidothioate is sourced from PubChem (CID 143676259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).