3-chloro-4-ethoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]benzamide

C22H26ClN3O2S — CID 3316284

IUPAC3-chloro-4-ethoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]benzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc(CN3CCCCC3)cc2)cc1Cl
InChIInChI=1S/C22H26ClN3O2S/c1-2-28-20-11-8-17(14-19(20)23)21(27)25-22(29)24-18-9-6-16(7-10-18)15-26-12-4-3-5-13-26/h6-11,14H,2-5,12-13,15H2,1H3,(H2,24,25,27,29)
InChIKeyIWUXEKITJLIISF-UHFFFAOYSA-N
MW431.99 g/mol
LogP4.85
Rot. Bonds6

About 3-chloro-4-ethoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]benzamide

3-chloro-4-ethoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]benzamide (PubChem CID 3316284) has the molecular formula C22H26ClN3O2S and a molecular weight of 431.99 g/mol. Its IUPAC name is 3-chloro-4-ethoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-ethoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]benzamide
PubChem CID3316284
Molecular FormulaC22H26ClN3O2S
Molecular Weight431.99 g/mol
Exact Mass431.14
IUPAC Name3-chloro-4-ethoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]benzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc(CN3CCCCC3)cc2)cc1Cl
InChIInChI=1S/C22H26ClN3O2S/c1-2-28-20-11-8-17(14-19(20)23)21(27)25-22(29)24-18-9-6-16(7-10-18)15-26-12-4-3-5-13-26/h6-11,14H,2-5,12-13,15H2,1H3,(H2,24,25,27,29)
InChIKeyIWUXEKITJLIISF-UHFFFAOYSA-N
XLogP4.85
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.99
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-acetamidophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide
CID 1338767
4-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]benzoate
CID 6980598
3-chloro-4-ethoxy-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 5171752
3,4,5-triethoxy-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 2945862
4-ethoxy-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 979170
3-chloro-N-[[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17128129
2-chloro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]benzamide
CID 3306868
3-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 1338797
3-chloro-4-ethoxy-N-[[3-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 21213503
3,5-dichloro-4-methoxy-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 3310069
N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 17318084
N-[(4-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 1336982

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-ethoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-chloro-4-ethoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]benzamide (CID 3316284) is 3-chloro-4-ethoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-chloro-4-ethoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-chloro-4-ethoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]benzamide is CCOc1ccc(C(=O)NC(=S)Nc2ccc(CN3CCCCC3)cc2)cc1Cl.
What is the InChIKey of 3-chloro-4-ethoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]benzamide?
The InChIKey is IWUXEKITJLIISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2S/c1-2-28-20-11-8-17(14-19(20)23)21(27)25-22(29)24-18-9-6-16(7-10-18)15-26-12-4-3-5-13-26/h6-11,14H,2-5,12-13,15H2,1H3,(H2,24,25,27,29).
What are the key properties of 3-chloro-4-ethoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]benzamide?
3-chloro-4-ethoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]benzamide has a molecular weight of 431.99 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-ethoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 3316284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).