3-bromo-N-(cyclopentylcarbamothioyl)-4-(3-methylbutoxy)benzamide

C18H25BrN2O2S — CID 17339762

IUPAC3-bromo-N-(cyclopentylcarbamothioyl)-4-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1ccc(C(=O)NC(=S)NC2CCCC2)cc1Br
InChIInChI=1S/C18H25BrN2O2S/c1-12(2)9-10-23-16-8-7-13(11-15(16)19)17(22)21-18(24)20-14-5-3-4-6-14/h7-8,11-12,14H,3-6,9-10H2,1-2H3,(H2,20,21,22,24)
InChIKeyGLWKRKXIGIGJOG-UHFFFAOYSA-N
MW413.38 g/mol
LogP4.42
Rot. Bonds6

About 3-bromo-N-(cyclopentylcarbamothioyl)-4-(3-methylbutoxy)benzamide

3-bromo-N-(cyclopentylcarbamothioyl)-4-(3-methylbutoxy)benzamide (PubChem CID 17339762) has the molecular formula C18H25BrN2O2S and a molecular weight of 413.38 g/mol. Its IUPAC name is 3-bromo-N-(cyclopentylcarbamothioyl)-4-(3-methylbutoxy)benzamide.

Molecular Properties

Compound Name3-bromo-N-(cyclopentylcarbamothioyl)-4-(3-methylbutoxy)benzamide
PubChem CID17339762
Molecular FormulaC18H25BrN2O2S
Molecular Weight413.38 g/mol
Exact Mass412.08
IUPAC Name3-bromo-N-(cyclopentylcarbamothioyl)-4-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1ccc(C(=O)NC(=S)NC2CCCC2)cc1Br
InChIInChI=1S/C18H25BrN2O2S/c1-12(2)9-10-23-16-8-7-13(11-15(16)19)17(22)21-18(24)20-14-5-3-4-6-14/h7-8,11-12,14H,3-6,9-10H2,1-2H3,(H2,20,21,22,24)
InChIKeyGLWKRKXIGIGJOG-UHFFFAOYSA-N
XLogP4.42
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-(butan-2-ylcarbamothioyl)-4-(3-methylbutoxy)benzamide
CID 17137495
3-bromo-N-[[(4-methylbenzoyl)amino]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17339796
3-bromo-4-(3-methylbutoxy)-N-(4-methylpiperidine-1-carbothioyl)benzamide
CID 17339658
3-bromo-N-cyclopentyl-4-(2-methoxyethoxy)benzamide
CID 15943284
3-bromo-4-(3-methylbutoxy)-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 17339775
3-bromo-N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17352265
3-bromo-N-cyclohexyl-4-propoxybenzamide
CID 17342733
3-bromo-N-[(5-chloro-2-methylphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17339735
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide
CID 17339653
3-bromo-4-(3-methylbutoxy)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17202687
3-bromo-4-(3-methylbutoxy)-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131089
3-bromo-N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17219321

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(cyclopentylcarbamothioyl)-4-(3-methylbutoxy)benzamide?
The IUPAC name of 3-bromo-N-(cyclopentylcarbamothioyl)-4-(3-methylbutoxy)benzamide (CID 17339762) is 3-bromo-N-(cyclopentylcarbamothioyl)-4-(3-methylbutoxy)benzamide.
What is the SMILES notation for 3-bromo-N-(cyclopentylcarbamothioyl)-4-(3-methylbutoxy)benzamide?
The canonical SMILES for 3-bromo-N-(cyclopentylcarbamothioyl)-4-(3-methylbutoxy)benzamide is CC(C)CCOc1ccc(C(=O)NC(=S)NC2CCCC2)cc1Br.
What is the InChIKey of 3-bromo-N-(cyclopentylcarbamothioyl)-4-(3-methylbutoxy)benzamide?
The InChIKey is GLWKRKXIGIGJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O2S/c1-12(2)9-10-23-16-8-7-13(11-15(16)19)17(22)21-18(24)20-14-5-3-4-6-14/h7-8,11-12,14H,3-6,9-10H2,1-2H3,(H2,20,21,22,24).
What are the key properties of 3-bromo-N-(cyclopentylcarbamothioyl)-4-(3-methylbutoxy)benzamide?
3-bromo-N-(cyclopentylcarbamothioyl)-4-(3-methylbutoxy)benzamide has a molecular weight of 413.38 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(cyclopentylcarbamothioyl)-4-(3-methylbutoxy)benzamide is sourced from PubChem (CID 17339762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).