N-(3-methylphenyl)-4-(thiophene-2-carbonyl)piperazine-1-carbothioamide

C17H19N3OS2 — CID 9218497

IUPACN-(3-methylphenyl)-4-(thiophene-2-carbonyl)piperazine-1-carbothioamide
SMILESCc1cccc(NC(=S)N2CCN(C(=O)c3cccs3)CC2)c1
InChIInChI=1S/C17H19N3OS2/c1-13-4-2-5-14(12-13)18-17(22)20-9-7-19(8-10-20)16(21)15-6-3-11-23-15/h2-6,11-12H,7-10H2,1H3,(H,18,22)
InChIKeyZRVVEDFIYYIAGR-UHFFFAOYSA-N
MW345.49 g/mol
LogP3.21
Rot. Bonds2

About N-(3-methylphenyl)-4-(thiophene-2-carbonyl)piperazine-1-carbothioamide

N-(3-methylphenyl)-4-(thiophene-2-carbonyl)piperazine-1-carbothioamide (PubChem CID 9218497) has the molecular formula C17H19N3OS2 and a molecular weight of 345.49 g/mol. Its IUPAC name is N-(3-methylphenyl)-4-(thiophene-2-carbonyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-4-(thiophene-2-carbonyl)piperazine-1-carbothioamide
PubChem CID9218497
Molecular FormulaC17H19N3OS2
Molecular Weight345.49 g/mol
Exact Mass345.10
IUPAC NameN-(3-methylphenyl)-4-(thiophene-2-carbonyl)piperazine-1-carbothioamide
SMILESCc1cccc(NC(=S)N2CCN(C(=O)c3cccs3)CC2)c1
InChIInChI=1S/C17H19N3OS2/c1-13-4-2-5-14(12-13)18-17(22)20-9-7-19(8-10-20)16(21)15-6-3-11-23-15/h2-6,11-12H,7-10H2,1H3,(H,18,22)
InChIKeyZRVVEDFIYYIAGR-UHFFFAOYSA-N
XLogP3.21
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(difluoromethoxy)phenyl]-4-(thiophene-2-carbonyl)piperazine-1-carbothioamide
CID 9218517
N-phenyl-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
CID 51186037
4-(4-acetylphenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 8660392
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
N-methyl-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
CID 47127631
4-(4-chlorophenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 19654424
4-(4-fluorophenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 2175797
2-(3-methylphenoxy)-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]acetamide
CID 3371367
N-(3-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carboxamide
CID 60502105
[4-[5-(3-methylphenyl)-1,3-oxazole-4-carbonyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 3232247
thiophen-2-yl-[4-(2,4,5-trimethylbenzoyl)piperazin-1-yl]methanone
CID 29023726
(3R)-N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 51933370

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-4-(thiophene-2-carbonyl)piperazine-1-carbothioamide?
The IUPAC name of N-(3-methylphenyl)-4-(thiophene-2-carbonyl)piperazine-1-carbothioamide (CID 9218497) is N-(3-methylphenyl)-4-(thiophene-2-carbonyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(3-methylphenyl)-4-(thiophene-2-carbonyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(3-methylphenyl)-4-(thiophene-2-carbonyl)piperazine-1-carbothioamide is Cc1cccc(NC(=S)N2CCN(C(=O)c3cccs3)CC2)c1.
What is the InChIKey of N-(3-methylphenyl)-4-(thiophene-2-carbonyl)piperazine-1-carbothioamide?
The InChIKey is ZRVVEDFIYYIAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS2/c1-13-4-2-5-14(12-13)18-17(22)20-9-7-19(8-10-20)16(21)15-6-3-11-23-15/h2-6,11-12H,7-10H2,1H3,(H,18,22).
What are the key properties of N-(3-methylphenyl)-4-(thiophene-2-carbonyl)piperazine-1-carbothioamide?
N-(3-methylphenyl)-4-(thiophene-2-carbonyl)piperazine-1-carbothioamide has a molecular weight of 345.49 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-4-(thiophene-2-carbonyl)piperazine-1-carbothioamide is sourced from PubChem (CID 9218497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).