N-[2-(4-methoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide

C21H27N3O4S2 — CID 17375609

IUPACN-[2-(4-methoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide
SMILESCOc1ccc(CCNC(=S)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C21H27N3O4S2/c1-27-18-5-3-17(4-6-18)11-12-22-21(29)23-13-15-24(16-14-23)30(25,26)20-9-7-19(28-2)8-10-20/h3-10H,11-16H2,1-2H3,(H,22,29)
InChIKeyQBRWHUFIBCWSAC-UHFFFAOYSA-N
MW449.60 g/mol
LogP2.13
Rot. Bonds7

About N-[2-(4-methoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide

N-[2-(4-methoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide (PubChem CID 17375609) has the molecular formula C21H27N3O4S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide
PubChem CID17375609
Molecular FormulaC21H27N3O4S2
Molecular Weight449.60 g/mol
Exact Mass449.14
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide
SMILESCOc1ccc(CCNC(=S)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C21H27N3O4S2/c1-27-18-5-3-17(4-6-18)11-12-22-21(29)23-13-15-24(16-14-23)30(25,26)20-9-7-19(28-2)8-10-20/h3-10H,11-16H2,1-2H3,(H,22,29)
InChIKeyQBRWHUFIBCWSAC-UHFFFAOYSA-N
XLogP2.13
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 3680294
N-(4-ethylphenyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide
CID 8659962
3-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 4822535
N-[2-(4-methoxyphenyl)ethyl]-3,5-dimethylpiperidine-1-carbothioamide
CID 42992953
N-propyl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbothioamide
CID 8676167
N-[2-(4-methoxyphenyl)ethyl]-2-(4-morpholin-4-ylsulfonylphenoxy)acetamide
CID 2997539
4-(4-tert-butylphenyl)sulfonyl-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 8677531
1-(4-ethylphenyl)sulfonyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 19684101
3,5-dimethoxy-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzamide
CID 30125401
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 4815524
4-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]piperazine-1-carbothioamide
CID 18206487
4-(4-methoxyphenyl)sulfonyl-N-[(1R,2R)-2-methylcyclohexyl]piperazine-1-carbothioamide
CID 8745015

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide (CID 17375609) is N-[2-(4-methoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide is COc1ccc(CCNC(=S)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide?
The InChIKey is QBRWHUFIBCWSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S2/c1-27-18-5-3-17(4-6-18)11-12-22-21(29)23-13-15-24(16-14-23)30(25,26)20-9-7-19(28-2)8-10-20/h3-10H,11-16H2,1-2H3,(H,22,29).
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide?
N-[2-(4-methoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide has a molecular weight of 449.60 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 17375609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).