N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide

C21H20N4O3S2 — CID 1288299

IUPACN-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccco1
InChIInChI=1S/C21H20N4O3S2/c26-19(17-3-1-13-28-17)23-21(29)22-15-5-7-16(8-6-15)24-9-11-25(12-10-24)20(27)18-4-2-14-30-18/h1-8,13-14H,9-12H2,(H2,22,23,26,29)
InChIKeySGXUTVLCFHZTAP-UHFFFAOYSA-N
MW440.55 g/mol
LogP3.43
Rot. Bonds4

About N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide

N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 1288299) has the molecular formula C21H20N4O3S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide
PubChem CID1288299
Molecular FormulaC21H20N4O3S2
Molecular Weight440.55 g/mol
Exact Mass440.10
IUPAC NameN-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccco1
InChIInChI=1S/C21H20N4O3S2/c26-19(17-3-1-13-28-17)23-21(29)22-15-5-7-16(8-6-15)24-9-11-25(12-10-24)20(27)18-4-2-14-30-18/h1-8,13-14H,9-12H2,(H2,22,23,26,29)
InChIKeySGXUTVLCFHZTAP-UHFFFAOYSA-N
XLogP3.43
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 978363
4-iodo-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17317928
3,4-dichloro-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 3792295
5-(2,3-dichlorophenyl)-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide
CID 1396312
N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]acetamide
CID 3775662
N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 4508683
2-nitro-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17116232
3,5-dichloro-4-methoxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17317932
4-tert-butyl-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 1397200
3-methoxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-2-carboxamide
CID 17317934
4-[(2R)-butan-2-yl]oxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 27235802
(E)-3-(4-chlorophenyl)-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide
CID 17272441

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide?
The IUPAC name of N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide (CID 1288299) is N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide is O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccco1.
What is the InChIKey of N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide?
The InChIKey is SGXUTVLCFHZTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S2/c26-19(17-3-1-13-28-17)23-21(29)22-15-5-7-16(8-6-15)24-9-11-25(12-10-24)20(27)18-4-2-14-30-18/h1-8,13-14H,9-12H2,(H2,22,23,26,29).
What are the key properties of N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide?
N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 440.55 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 1288299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).