3-bromo-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-4-ethoxybenzamide

C22H25BrClN3O2S — CID 17116440

IUPAC3-bromo-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCC(C)CC3)c(Cl)c2)cc1Br
InChIInChI=1S/C22H25BrClN3O2S/c1-3-29-20-7-4-15(12-17(20)23)21(28)26-22(30)25-16-5-6-19(18(24)13-16)27-10-8-14(2)9-11-27/h4-7,12-14H,3,8-11H2,1-2H3,(H2,25,26,28,30)
InChIKeyDGDDAYNKUMEUNN-UHFFFAOYSA-N
MW510.89 g/mol
LogP5.86
Rot. Bonds5

About 3-bromo-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-4-ethoxybenzamide

3-bromo-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-4-ethoxybenzamide (PubChem CID 17116440) has the molecular formula C22H25BrClN3O2S and a molecular weight of 510.89 g/mol. Its IUPAC name is 3-bromo-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-4-ethoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-4-ethoxybenzamide
PubChem CID17116440
Molecular FormulaC22H25BrClN3O2S
Molecular Weight510.89 g/mol
Exact Mass509.05
IUPAC Name3-bromo-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCC(C)CC3)c(Cl)c2)cc1Br
InChIInChI=1S/C22H25BrClN3O2S/c1-3-29-20-7-4-15(12-17(20)23)21(28)26-22(30)25-16-5-6-19(18(24)13-16)27-10-8-14(2)9-11-27/h4-7,12-14H,3,8-11H2,1-2H3,(H2,25,26,28,30)
InChIKeyDGDDAYNKUMEUNN-UHFFFAOYSA-N
XLogP5.86
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.89
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
CID 17110233
3,4-dichloro-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
CID 17110231
3-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 1338797
3-butoxy-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
CID 17110239
3-bromo-4-ethoxy-N-[2-(4-methylpiperidin-1-yl)phenyl]benzamide
CID 4201717
3-bromo-4-(2-methoxyethoxy)-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17179864
3-bromo-N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-4-ethoxybenzamide
CID 17117952
N-[3-amino-4-(4-methylpiperidin-1-yl)phenyl]-3-bromo-4-methoxybenzamide
CID 91676528
N-[(4-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 1336982
3-bromo-N-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 28637814
ethyl 4-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]benzoate
CID 1339345
3-chloro-N-[[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide
CID 21171837

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-4-ethoxybenzamide?
The IUPAC name of 3-bromo-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-4-ethoxybenzamide (CID 17116440) is 3-bromo-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-4-ethoxybenzamide.
What is the SMILES notation for 3-bromo-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-4-ethoxybenzamide?
The canonical SMILES for 3-bromo-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-4-ethoxybenzamide is CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCC(C)CC3)c(Cl)c2)cc1Br.
What is the InChIKey of 3-bromo-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-4-ethoxybenzamide?
The InChIKey is DGDDAYNKUMEUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrClN3O2S/c1-3-29-20-7-4-15(12-17(20)23)21(28)26-22(30)25-16-5-6-19(18(24)13-16)27-10-8-14(2)9-11-27/h4-7,12-14H,3,8-11H2,1-2H3,(H2,25,26,28,30).
What are the key properties of 3-bromo-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-4-ethoxybenzamide?
3-bromo-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-4-ethoxybenzamide has a molecular weight of 510.89 g/mol, XLogP of 5.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-4-ethoxybenzamide is sourced from PubChem (CID 17116440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).