3-chloro-4-ethoxy-N-[[2-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide

C21H25ClN4O2S — CID 4540737

IUPAC3-chloro-4-ethoxy-N-[[2-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C)CC2)cc1Cl
InChIInChI=1S/C21H25ClN4O2S/c1-3-28-19-9-8-15(14-16(19)22)20(27)24-21(29)23-17-6-4-5-7-18(17)26-12-10-25(2)11-13-26/h4-9,14H,3,10-13H2,1-2H3,(H2,23,24,27,29)
InChIKeyCDDMSHIAMGWENG-UHFFFAOYSA-N
MW432.98 g/mol
LogP3.62
Rot. Bonds5

About 3-chloro-4-ethoxy-N-[[2-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide

3-chloro-4-ethoxy-N-[[2-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide (PubChem CID 4540737) has the molecular formula C21H25ClN4O2S and a molecular weight of 432.98 g/mol. Its IUPAC name is 3-chloro-4-ethoxy-N-[[2-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-ethoxy-N-[[2-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
PubChem CID4540737
Molecular FormulaC21H25ClN4O2S
Molecular Weight432.98 g/mol
Exact Mass432.14
IUPAC Name3-chloro-4-ethoxy-N-[[2-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C)CC2)cc1Cl
InChIInChI=1S/C21H25ClN4O2S/c1-3-28-19-9-8-15(14-16(19)22)20(27)24-21(29)23-17-6-4-5-7-18(17)26-12-10-25(2)11-13-26/h4-9,14H,3,10-13H2,1-2H3,(H2,23,24,27,29)
InChIKeyCDDMSHIAMGWENG-UHFFFAOYSA-N
XLogP3.62
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.98
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-chloro-4-ethoxy-N-[[2-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide 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

3,4,5-triethoxy-N-[[2-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3900124
3-chloro-4-methoxy-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
CID 3942245
3-chloro-N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 17317446
3-chloro-N-[(2-chloro-3-pyridinyl)carbamothioyl]-4-ethoxybenzamide
CID 17313677
3-methyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 4288614
3,5-dimethoxy-N-[[2-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3547605
3,4-dichloro-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 5114025
3,4-dichloro-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 1278265
N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide
CID 17104901
N-[(4-acetamidophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide
CID 1338767
3-chloro-4-ethoxy-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 5171752
3-bromo-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-4-ethoxybenzamide
CID 3546622

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-ethoxy-N-[[2-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-chloro-4-ethoxy-N-[[2-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide (CID 4540737) is 3-chloro-4-ethoxy-N-[[2-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-chloro-4-ethoxy-N-[[2-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-chloro-4-ethoxy-N-[[2-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide is CCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C)CC2)cc1Cl.
What is the InChIKey of 3-chloro-4-ethoxy-N-[[2-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is CDDMSHIAMGWENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O2S/c1-3-28-19-9-8-15(14-16(19)22)20(27)24-21(29)23-17-6-4-5-7-18(17)26-12-10-25(2)11-13-26/h4-9,14H,3,10-13H2,1-2H3,(H2,23,24,27,29).
What are the key properties of 3-chloro-4-ethoxy-N-[[2-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
3-chloro-4-ethoxy-N-[[2-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 432.98 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-ethoxy-N-[[2-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 4540737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).