4-(2-ethoxyethoxy)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide

C25H31N3O4S — CID 17112986

IUPAC4-(2-ethoxyethoxy)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
SMILESCCOCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCC(C)CC2)cc1
InChIInChI=1S/C25H31N3O4S/c1-3-31-16-17-32-20-10-8-19(9-11-20)23(29)27-25(33)26-22-7-5-4-6-21(22)24(30)28-14-12-18(2)13-15-28/h4-11,18H,3,12-17H2,1-2H3,(H2,26,27,29,33)
InChIKeyYUSSUXOVRQUTDA-UHFFFAOYSA-N
MW469.61 g/mol
LogP4.10
Rot. Bonds8

About 4-(2-ethoxyethoxy)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide

4-(2-ethoxyethoxy)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide (PubChem CID 17112986) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is 4-(2-ethoxyethoxy)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-(2-ethoxyethoxy)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
PubChem CID17112986
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Name4-(2-ethoxyethoxy)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
SMILESCCOCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCC(C)CC2)cc1
InChIInChI=1S/C25H31N3O4S/c1-3-31-16-17-32-20-10-8-19(9-11-20)23(29)27-25(33)26-22-7-5-4-6-21(22)24(30)28-14-12-18(2)13-15-28/h4-11,18H,3,12-17H2,1-2H3,(H2,26,27,29,33)
InChIKeyYUSSUXOVRQUTDA-UHFFFAOYSA-N
XLogP4.10
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954695
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953102
N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 4938956
N-(4-anilinophenyl)-2-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17112990
4-(2-methylpropoxy)-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4937538
4-butan-2-yloxy-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17141594
N-[2-(4-methylpiperidine-1-carbonyl)phenyl]-4-prop-2-enoxybenzamide
CID 4945241
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-butan-2-yloxybenzamide
CID 17141607
4-butan-2-yloxy-N-[2-(4-methylpiperidine-1-carbonyl)phenyl]benzamide
CID 17141296
4-(2-ethoxyethoxy)-N-(phenylcarbamothioyl)benzamide
CID 17112844
methyl 2-[[4-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 4953056
(E)-3-(4-methoxyphenyl)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 6234600

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxyethoxy)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-(2-ethoxyethoxy)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide (CID 17112986) is 4-(2-ethoxyethoxy)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-(2-ethoxyethoxy)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-(2-ethoxyethoxy)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide is CCOCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCC(C)CC2)cc1.
What is the InChIKey of 4-(2-ethoxyethoxy)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The InChIKey is YUSSUXOVRQUTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-3-31-16-17-32-20-10-8-19(9-11-20)23(29)27-25(33)26-22-7-5-4-6-21(22)24(30)28-14-12-18(2)13-15-28/h4-11,18H,3,12-17H2,1-2H3,(H2,26,27,29,33).
What are the key properties of 4-(2-ethoxyethoxy)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
4-(2-ethoxyethoxy)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide has a molecular weight of 469.61 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxyethoxy)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17112986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).