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

C21H19ClN4O2S3 — CID 17116228

IUPACN-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1)c1cccs1
InChIInChI=1S/C21H19ClN4O2S3/c22-15-13-14(23-21(29)24-19(27)17-3-1-11-30-17)5-6-16(15)25-7-9-26(10-8-25)20(28)18-4-2-12-31-18/h1-6,11-13H,7-10H2,(H2,23,24,27,29)
InChIKeyIDSXBJFYMIBLMS-UHFFFAOYSA-N
MW491.06 g/mol
LogP4.55
Rot. Bonds4

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

N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide (PubChem CID 17116228) has the molecular formula C21H19ClN4O2S3 and a molecular weight of 491.06 g/mol. Its IUPAC name is N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide
PubChem CID17116228
Molecular FormulaC21H19ClN4O2S3
Molecular Weight491.06 g/mol
Exact Mass490.04
IUPAC NameN-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1)c1cccs1
InChIInChI=1S/C21H19ClN4O2S3/c22-15-13-14(23-21(29)24-19(27)17-3-1-11-30-17)5-6-16(15)25-7-9-26(10-8-25)20(28)18-4-2-12-31-18/h1-6,11-13H,7-10H2,(H2,23,24,27,29)
InChIKeyIDSXBJFYMIBLMS-UHFFFAOYSA-N
XLogP4.55
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.06
LogP ≤ 54.55
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-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]thiophene-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-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide
CID 3450641
N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-phenylbenzamide
CID 17317892
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]thiophene-2-carboxamide
CID 2944003
5-(3-chlorophenyl)-N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide
CID 17317898
N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenoxyacetamide
CID 17116227
N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide
CID 3322703
N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-3,5-dimethylbenzamide
CID 1295105
3,4-dichloro-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 3792295
N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-3,4,5-trimethoxybenzamide
CID 4317842
2-(4-chlorophenyl)-N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]acetamide
CID 2994393
N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-4-ethylbenzamide
CID 3262820
4-iodo-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17317928

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide (CID 17116228) is N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide is O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1)c1cccs1.
What is the InChIKey of N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide?
The InChIKey is IDSXBJFYMIBLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2S3/c22-15-13-14(23-21(29)24-19(27)17-3-1-11-30-17)5-6-16(15)25-7-9-26(10-8-25)20(28)18-4-2-12-31-18/h1-6,11-13H,7-10H2,(H2,23,24,27,29).
What are the key properties of N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide?
N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide has a molecular weight of 491.06 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 17116228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).