5-bromo-N-(butylcarbamothioyl)-2-propoxybenzamide

C15H21BrN2O2S — CID 17143051

IUPAC5-bromo-N-(butylcarbamothioyl)-2-propoxybenzamide
SMILESCCCCNC(=S)NC(=O)c1cc(Br)ccc1OCCC
InChIInChI=1S/C15H21BrN2O2S/c1-3-5-8-17-15(21)18-14(19)12-10-11(16)6-7-13(12)20-9-4-2/h6-7,10H,3-5,8-9H2,1-2H3,(H2,17,18,19,21)
InChIKeyBUXLZVZTLAWENG-UHFFFAOYSA-N
MW373.32 g/mol
LogP3.64
Rot. Bonds7

About 5-bromo-N-(butylcarbamothioyl)-2-propoxybenzamide

5-bromo-N-(butylcarbamothioyl)-2-propoxybenzamide (PubChem CID 17143051) has the molecular formula C15H21BrN2O2S and a molecular weight of 373.32 g/mol. Its IUPAC name is 5-bromo-N-(butylcarbamothioyl)-2-propoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-(butylcarbamothioyl)-2-propoxybenzamide
PubChem CID17143051
Molecular FormulaC15H21BrN2O2S
Molecular Weight373.32 g/mol
Exact Mass372.05
IUPAC Name5-bromo-N-(butylcarbamothioyl)-2-propoxybenzamide
SMILESCCCCNC(=S)NC(=O)c1cc(Br)ccc1OCCC
InChIInChI=1S/C15H21BrN2O2S/c1-3-5-8-17-15(21)18-14(19)12-10-11(16)6-7-13(12)20-9-4-2/h6-7,10H,3-5,8-9H2,1-2H3,(H2,17,18,19,21)
InChIKeyBUXLZVZTLAWENG-UHFFFAOYSA-N
XLogP3.64
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

5-bromo-N-(butylcarbamothioyl)-2-(3-methylbutoxy)benzamide
CID 17143050
5-bromo-2-butoxy-N-[2-(diethylamino)ethylcarbamothioyl]benzamide
CID 17218571
5-bromo-N-(2-hydroxypropylcarbamothioyl)-2-propoxybenzamide
CID 17161975
5-bromo-N-hexadecyl-2-propoxybenzamide
CID 17351360
5-bromo-N-[3-[(5-bromo-2-butoxybenzoyl)amino]propyl]-2-butoxybenzamide
CID 17350650
5-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17197294
5-bromo-2-hexoxy-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide
CID 17343868
5-bromo-N-[(4-methylphenyl)carbamothioyl]-2-propoxybenzamide
CID 17351997
5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide
CID 17350353
5-bromo-2-propoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 17352134
5-bromo-2-butoxy-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17205362
5-bromo-2-butoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911267

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(butylcarbamothioyl)-2-propoxybenzamide?
The IUPAC name of 5-bromo-N-(butylcarbamothioyl)-2-propoxybenzamide (CID 17143051) is 5-bromo-N-(butylcarbamothioyl)-2-propoxybenzamide.
What is the SMILES notation for 5-bromo-N-(butylcarbamothioyl)-2-propoxybenzamide?
The canonical SMILES for 5-bromo-N-(butylcarbamothioyl)-2-propoxybenzamide is CCCCNC(=S)NC(=O)c1cc(Br)ccc1OCCC.
What is the InChIKey of 5-bromo-N-(butylcarbamothioyl)-2-propoxybenzamide?
The InChIKey is BUXLZVZTLAWENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2S/c1-3-5-8-17-15(21)18-14(19)12-10-11(16)6-7-13(12)20-9-4-2/h6-7,10H,3-5,8-9H2,1-2H3,(H2,17,18,19,21).
What are the key properties of 5-bromo-N-(butylcarbamothioyl)-2-propoxybenzamide?
5-bromo-N-(butylcarbamothioyl)-2-propoxybenzamide has a molecular weight of 373.32 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(butylcarbamothioyl)-2-propoxybenzamide is sourced from PubChem (CID 17143051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).