3-ethoxy-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide

C23H27N3O3S — CID 17179847

IUPAC3-ethoxy-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
SMILESCCOc1cccc(C(=O)NC(=S)Nc2ccc(C(=O)N3CCC(C)CC3)cc2)c1
InChIInChI=1S/C23H27N3O3S/c1-3-29-20-6-4-5-18(15-20)21(27)25-23(30)24-19-9-7-17(8-10-19)22(28)26-13-11-16(2)12-14-26/h4-10,15-16H,3,11-14H2,1-2H3,(H2,24,25,27,30)
InChIKeyRGQDQLRGRIPDMI-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.08
Rot. Bonds5

About 3-ethoxy-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide

3-ethoxy-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide (PubChem CID 17179847) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 3-ethoxy-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-ethoxy-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
PubChem CID17179847
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name3-ethoxy-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
SMILESCCOc1cccc(C(=O)NC(=S)Nc2ccc(C(=O)N3CCC(C)CC3)cc2)c1
InChIInChI=1S/C23H27N3O3S/c1-3-29-20-6-4-5-18(15-20)21(27)25-23(30)24-19-9-7-17(8-10-19)22(28)26-13-11-16(2)12-14-26/h4-10,15-16H,3,11-14H2,1-2H3,(H2,24,25,27,30)
InChIKeyRGQDQLRGRIPDMI-UHFFFAOYSA-N
XLogP4.08
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.08
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

3-bromo-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 54791483
3-butoxy-N-[4-(4-methylpiperidine-1-carbonyl)phenyl]benzamide
CID 17179701
N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 17199402
2-[3-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamoyl]phenoxy]acetic acid
CID 119182217
2-(3-ethoxyanilino)-N-[4-(4-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 54826455
3-ethoxy-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 17196395
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4636534
3,4,5-trimethoxy-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17179785
3-bromo-4-(2-methoxyethoxy)-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17179864
3-(3-methylbutoxy)-N-[4-(4-methylpiperidine-1-carbonyl)phenyl]benzamide
CID 17179710
methyl 3-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 28637844
N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 17199750

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-ethoxy-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide (CID 17179847) is 3-ethoxy-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-ethoxy-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-ethoxy-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide is CCOc1cccc(C(=O)NC(=S)Nc2ccc(C(=O)N3CCC(C)CC3)cc2)c1.
What is the InChIKey of 3-ethoxy-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The InChIKey is RGQDQLRGRIPDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-3-29-20-6-4-5-18(15-20)21(27)25-23(30)24-19-9-7-17(8-10-19)22(28)26-13-11-16(2)12-14-26/h4-10,15-16H,3,11-14H2,1-2H3,(H2,24,25,27,30).
What are the key properties of 3-ethoxy-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
3-ethoxy-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide has a molecular weight of 425.55 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17179847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).