4-(5-bromothiophen-2-yl)sulfonyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide

C19H23BrN4O5S4 — CID 17271631

IUPAC4-(5-bromothiophen-2-yl)sulfonyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide
SMILESO=S(=O)(c1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1)N1CCOCC1
InChIInChI=1S/C19H23BrN4O5S4/c20-17-5-6-18(31-17)33(27,28)23-9-7-22(8-10-23)19(30)21-15-1-3-16(4-2-15)32(25,26)24-11-13-29-14-12-24/h1-6H,7-14H2,(H,21,30)
InChIKeyFWCHSSUHZIPFAL-UHFFFAOYSA-N
MW595.59 g/mol
LogP2.23
Rot. Bonds5

About 4-(5-bromothiophen-2-yl)sulfonyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide

4-(5-bromothiophen-2-yl)sulfonyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide (PubChem CID 17271631) has the molecular formula C19H23BrN4O5S4 and a molecular weight of 595.59 g/mol. Its IUPAC name is 4-(5-bromothiophen-2-yl)sulfonyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(5-bromothiophen-2-yl)sulfonyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide
PubChem CID17271631
Molecular FormulaC19H23BrN4O5S4
Molecular Weight595.59 g/mol
Exact Mass593.97
IUPAC Name4-(5-bromothiophen-2-yl)sulfonyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide
SMILESO=S(=O)(c1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1)N1CCOCC1
InChIInChI=1S/C19H23BrN4O5S4/c20-17-5-6-18(31-17)33(27,28)23-9-7-22(8-10-23)19(30)21-15-1-3-16(4-2-15)32(25,26)24-11-13-29-14-12-24/h1-6H,7-14H2,(H,21,30)
InChIKeyFWCHSSUHZIPFAL-UHFFFAOYSA-N
XLogP2.23
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.59
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide
CID 17271594
4-cyclohexyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide
CID 17271620
1-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]piperidine-4-carboxamide
CID 23879090
1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 17376071
N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8743430
(2S,6S)-2,6-dimethyl-N-(4-morpholin-4-ylsulfonylphenyl)piperidine-1-carbothioamide
CID 27522121
4-(benzenesulfonyl)-N-(4-chlorophenyl)piperazine-1-carbothioamide
CID 8743565
N-(4-morpholin-4-ylsulfonylphenyl)adamantane-1-carboxamide
CID 3585715
N-(4-ethylphenyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide
CID 8659962
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone
CID 137331342
N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]cyclopentanecarboxamide
CID 2412835
4-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylbenzamide
CID 9241256

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromothiophen-2-yl)sulfonyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(5-bromothiophen-2-yl)sulfonyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide (CID 17271631) is 4-(5-bromothiophen-2-yl)sulfonyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(5-bromothiophen-2-yl)sulfonyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(5-bromothiophen-2-yl)sulfonyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide is O=S(=O)(c1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1)N1CCOCC1.
What is the InChIKey of 4-(5-bromothiophen-2-yl)sulfonyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide?
The InChIKey is FWCHSSUHZIPFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN4O5S4/c20-17-5-6-18(31-17)33(27,28)23-9-7-22(8-10-23)19(30)21-15-1-3-16(4-2-15)32(25,26)24-11-13-29-14-12-24/h1-6H,7-14H2,(H,21,30).
What are the key properties of 4-(5-bromothiophen-2-yl)sulfonyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide?
4-(5-bromothiophen-2-yl)sulfonyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide has a molecular weight of 595.59 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromothiophen-2-yl)sulfonyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 17271631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).