5-[4-[(3-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-2-carboxamide

C17H20N4O4S2 — CID 43076337

IUPAC5-[4-[(3-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-2-carboxamide
SMILESCc1cccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(C(N)=O)o3)CC2)c1
InChIInChI=1S/C17H20N4O4S2/c1-12-3-2-4-13(11-12)19-17(26)20-7-9-21(10-8-20)27(23,24)15-6-5-14(25-15)16(18)22/h2-6,11H,7-10H2,1H3,(H2,18,22)(H,19,26)
InChIKeyIGPGLOMEHYEDJI-UHFFFAOYSA-N
MW408.51 g/mol
LogP1.39
Rot. Bonds4

About 5-[4-[(3-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-2-carboxamide

5-[4-[(3-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-2-carboxamide (PubChem CID 43076337) has the molecular formula C17H20N4O4S2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 5-[4-[(3-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-2-carboxamide.

Molecular Properties

Compound Name5-[4-[(3-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-2-carboxamide
PubChem CID43076337
Molecular FormulaC17H20N4O4S2
Molecular Weight408.51 g/mol
Exact Mass408.09
IUPAC Name5-[4-[(3-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-2-carboxamide
SMILESCc1cccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(C(N)=O)o3)CC2)c1
InChIInChI=1S/C17H20N4O4S2/c1-12-3-2-4-13(11-12)19-17(26)20-7-9-21(10-8-20)27(23,24)15-6-5-14(25-15)16(18)22/h2-6,11H,7-10H2,1H3,(H2,18,22)(H,19,26)
InChIKeyIGPGLOMEHYEDJI-UHFFFAOYSA-N
XLogP1.39
TPSA108.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-dimethylphenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 8659773
4-(2-fluorophenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 8659990
5-[4-(furan-2-ylmethylcarbamothioyl)piperazin-1-yl]sulfonylfuran-2-carboxamide
CID 43076327
ethyl 5-[4-[(4-methoxyphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 43076440
4-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylbenzamide
CID 9241256
4-(4-chlorophenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 19654424
4-(4-acetylphenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 8660392
5-[4-(4-aminobenzoyl)piperazin-1-yl]sulfonylfuran-2-carboxamide
CID 119733816
4-(2,4-dimethylphenyl)sulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8659772
4-(4-fluorophenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 2175797
N-(3-methylphenyl)-4-(thiophene-2-carbonyl)piperazine-1-carbothioamide
CID 9218497
5-[4-(1,3-benzodioxole-4-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxamide
CID 55837251

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-2-carboxamide?
The IUPAC name of 5-[4-[(3-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-2-carboxamide (CID 43076337) is 5-[4-[(3-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-2-carboxamide.
What is the SMILES notation for 5-[4-[(3-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-2-carboxamide?
The canonical SMILES for 5-[4-[(3-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-2-carboxamide is Cc1cccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(C(N)=O)o3)CC2)c1.
What is the InChIKey of 5-[4-[(3-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-2-carboxamide?
The InChIKey is IGPGLOMEHYEDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S2/c1-12-3-2-4-13(11-12)19-17(26)20-7-9-21(10-8-20)27(23,24)15-6-5-14(25-15)16(18)22/h2-6,11H,7-10H2,1H3,(H2,18,22)(H,19,26).
What are the key properties of 5-[4-[(3-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-2-carboxamide?
5-[4-[(3-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-2-carboxamide has a molecular weight of 408.51 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-2-carboxamide is sourced from PubChem (CID 43076337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).