3-methyl-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide

C21H26N4O2S2 — CID 1397552

IUPAC3-methyl-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide
SMILESCC(C)CC(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C21H26N4O2S2/c1-15(2)14-19(26)23-21(28)22-16-5-7-17(8-6-16)24-9-11-25(12-10-24)20(27)18-4-3-13-29-18/h3-8,13,15H,9-12,14H2,1-2H3,(H2,22,23,26,28)
InChIKeyGQWVHSCNIBMWJX-UHFFFAOYSA-N
MW430.60 g/mol
LogP3.57
Rot. Bonds5

About 3-methyl-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide

3-methyl-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide (PubChem CID 1397552) has the molecular formula C21H26N4O2S2 and a molecular weight of 430.60 g/mol. Its IUPAC name is 3-methyl-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide
PubChem CID1397552
Molecular FormulaC21H26N4O2S2
Molecular Weight430.60 g/mol
Exact Mass430.15
IUPAC Name3-methyl-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide
SMILESCC(C)CC(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C21H26N4O2S2/c1-15(2)14-19(26)23-21(28)22-16-5-7-17(8-6-16)24-9-11-25(12-10-24)20(27)18-4-3-13-29-18/h3-8,13,15H,9-12,14H2,1-2H3,(H2,22,23,26,28)
InChIKeyGQWVHSCNIBMWJX-UHFFFAOYSA-N
XLogP3.57
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide?
The IUPAC name of 3-methyl-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide (CID 1397552) is 3-methyl-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide.
What is the SMILES notation for 3-methyl-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide?
The canonical SMILES for 3-methyl-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide is CC(C)CC(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1.
What is the InChIKey of 3-methyl-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide?
The InChIKey is GQWVHSCNIBMWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S2/c1-15(2)14-19(26)23-21(28)22-16-5-7-17(8-6-16)24-9-11-25(12-10-24)20(27)18-4-3-13-29-18/h3-8,13,15H,9-12,14H2,1-2H3,(H2,22,23,26,28).
What are the key properties of 3-methyl-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide?
3-methyl-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide has a molecular weight of 430.60 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide is sourced from PubChem (CID 1397552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).