4-(2-acetyl-4-aminophenyl)sulfonyl-N,N-diethylpiperazine-1-carbothioamide

C17H26N4O3S2 — CID 154370003

IUPAC4-(2-acetyl-4-aminophenyl)sulfonyl-N,N-diethylpiperazine-1-carbothioamide
SMILESCCN(CC)C(=S)N1CCN(S(=O)(=O)c2ccc(N)cc2C(C)=O)CC1
InChIInChI=1S/C17H26N4O3S2/c1-4-19(5-2)17(25)20-8-10-21(11-9-20)26(23,24)16-7-6-14(18)12-15(16)13(3)22/h6-7,12H,4-5,8-11,18H2,1-3H3
InChIKeyFSKCBIURNRAJGH-UHFFFAOYSA-N
MW398.55 g/mol
LogP1.40
Rot. Bonds5

About 4-(2-acetyl-4-aminophenyl)sulfonyl-N,N-diethylpiperazine-1-carbothioamide

4-(2-acetyl-4-aminophenyl)sulfonyl-N,N-diethylpiperazine-1-carbothioamide (PubChem CID 154370003) has the molecular formula C17H26N4O3S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 4-(2-acetyl-4-aminophenyl)sulfonyl-N,N-diethylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(2-acetyl-4-aminophenyl)sulfonyl-N,N-diethylpiperazine-1-carbothioamide
PubChem CID154370003
Molecular FormulaC17H26N4O3S2
Molecular Weight398.55 g/mol
Exact Mass398.14
IUPAC Name4-(2-acetyl-4-aminophenyl)sulfonyl-N,N-diethylpiperazine-1-carbothioamide
SMILESCCN(CC)C(=S)N1CCN(S(=O)(=O)c2ccc(N)cc2C(C)=O)CC1
InChIInChI=1S/C17H26N4O3S2/c1-4-19(5-2)17(25)20-8-10-21(11-9-20)26(23,24)16-7-6-14(18)12-15(16)13(3)22/h6-7,12H,4-5,8-11,18H2,1-3H3
InChIKeyFSKCBIURNRAJGH-UHFFFAOYSA-N
XLogP1.40
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-diaminophenyl)sulfonylpiperazine-1-carboxylic acid
CID 69446701
tert-butyl 4-(2,4-diaminophenyl)sulfonylpiperazine-1-carboxylate
CID 58901777
methyl 4-(5-amino-2-chlorophenyl)sulfonylpiperazine-1-carboxylate
CID 61125849
3-methyl-4-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline
CID 61126173
2-[4-(4-amino-2-methylphenyl)sulfonylpiperazin-1-yl]ethanol
CID 43501290
methyl 5-amino-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylbenzoate
CID 107213225
3-(azepan-1-ylsulfonyl)-4-ethylaniline
CID 43255737
(5-amino-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 61292135
[4-(4-amino-3-hydroxynaphthalen-1-yl)sulfonylpiperazin-1-yl]-(5-amino-2-hydroxyphenyl)methanone
CID 154725015
methyl 5-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylbenzoate
CID 103355097
4-(4-ethylpiperazin-1-yl)sulfonyl-3-nitroaniline
CID 62149272
1-[1-(4-amino-2-bromophenyl)sulfonylpiperidin-4-yl]ethanol
CID 106835153

Frequently Asked Questions

What is the IUPAC name of 4-(2-acetyl-4-aminophenyl)sulfonyl-N,N-diethylpiperazine-1-carbothioamide?
The IUPAC name of 4-(2-acetyl-4-aminophenyl)sulfonyl-N,N-diethylpiperazine-1-carbothioamide (CID 154370003) is 4-(2-acetyl-4-aminophenyl)sulfonyl-N,N-diethylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-(2-acetyl-4-aminophenyl)sulfonyl-N,N-diethylpiperazine-1-carbothioamide?
The canonical SMILES for 4-(2-acetyl-4-aminophenyl)sulfonyl-N,N-diethylpiperazine-1-carbothioamide is CCN(CC)C(=S)N1CCN(S(=O)(=O)c2ccc(N)cc2C(C)=O)CC1.
What is the InChIKey of 4-(2-acetyl-4-aminophenyl)sulfonyl-N,N-diethylpiperazine-1-carbothioamide?
The InChIKey is FSKCBIURNRAJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3S2/c1-4-19(5-2)17(25)20-8-10-21(11-9-20)26(23,24)16-7-6-14(18)12-15(16)13(3)22/h6-7,12H,4-5,8-11,18H2,1-3H3.
What are the key properties of 4-(2-acetyl-4-aminophenyl)sulfonyl-N,N-diethylpiperazine-1-carbothioamide?
4-(2-acetyl-4-aminophenyl)sulfonyl-N,N-diethylpiperazine-1-carbothioamide has a molecular weight of 398.55 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-acetyl-4-aminophenyl)sulfonyl-N,N-diethylpiperazine-1-carbothioamide is sourced from PubChem (CID 154370003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).