5-bromo-2-butoxy-N-[2-(diethylamino)ethylcarbamothioyl]benzamide

C18H28BrN3O2S — CID 17218571

IUPAC5-bromo-2-butoxy-N-[2-(diethylamino)ethylcarbamothioyl]benzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)NC(=S)NCCN(CC)CC
InChIInChI=1S/C18H28BrN3O2S/c1-4-7-12-24-16-9-8-14(19)13-15(16)17(23)21-18(25)20-10-11-22(5-2)6-3/h8-9,13H,4-7,10-12H2,1-3H3,(H2,20,21,23,25)
InChIKeyMMGKJKLUWPYFCA-UHFFFAOYSA-N
MW430.41 g/mol
LogP3.57
Rot. Bonds10

About 5-bromo-2-butoxy-N-[2-(diethylamino)ethylcarbamothioyl]benzamide

5-bromo-2-butoxy-N-[2-(diethylamino)ethylcarbamothioyl]benzamide (PubChem CID 17218571) has the molecular formula C18H28BrN3O2S and a molecular weight of 430.41 g/mol. Its IUPAC name is 5-bromo-2-butoxy-N-[2-(diethylamino)ethylcarbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-butoxy-N-[2-(diethylamino)ethylcarbamothioyl]benzamide
PubChem CID17218571
Molecular FormulaC18H28BrN3O2S
Molecular Weight430.41 g/mol
Exact Mass429.11
IUPAC Name5-bromo-2-butoxy-N-[2-(diethylamino)ethylcarbamothioyl]benzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)NC(=S)NCCN(CC)CC
InChIInChI=1S/C18H28BrN3O2S/c1-4-7-12-24-16-9-8-14(19)13-15(16)17(23)21-18(25)20-10-11-22(5-2)6-3/h8-9,13H,4-7,10-12H2,1-3H3,(H2,20,21,23,25)
InChIKeyMMGKJKLUWPYFCA-UHFFFAOYSA-N
XLogP3.57
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-propoxybenzamide
CID 17143051
5-bromo-N-(butylcarbamothioyl)-2-(3-methylbutoxy)benzamide
CID 17143050
5-bromo-2-butoxy-N-[[4-(diethylamino)phenyl]carbamothioyl]benzamide
CID 17350358
5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide
CID 17350353
5-bromo-N-[3-[(5-bromo-2-butoxybenzoyl)amino]propyl]-2-butoxybenzamide
CID 17350650
5-bromo-2-butoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911267
5-bromo-N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-2-hexoxybenzamide
CID 46762654
5-bromo-2-butoxy-N-[[2-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17350516
5-bromo-N-(2-hydroxypropylcarbamothioyl)-2-propoxybenzamide
CID 17161975
5-bromo-2-butoxy-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17205362
5-bromo-2-butoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 17350349
5-bromo-2-butoxy-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]benzamide
CID 54787240

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-butoxy-N-[2-(diethylamino)ethylcarbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-butoxy-N-[2-(diethylamino)ethylcarbamothioyl]benzamide (CID 17218571) is 5-bromo-2-butoxy-N-[2-(diethylamino)ethylcarbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-butoxy-N-[2-(diethylamino)ethylcarbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-butoxy-N-[2-(diethylamino)ethylcarbamothioyl]benzamide is CCCCOc1ccc(Br)cc1C(=O)NC(=S)NCCN(CC)CC.
What is the InChIKey of 5-bromo-2-butoxy-N-[2-(diethylamino)ethylcarbamothioyl]benzamide?
The InChIKey is MMGKJKLUWPYFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrN3O2S/c1-4-7-12-24-16-9-8-14(19)13-15(16)17(23)21-18(25)20-10-11-22(5-2)6-3/h8-9,13H,4-7,10-12H2,1-3H3,(H2,20,21,23,25).
What are the key properties of 5-bromo-2-butoxy-N-[2-(diethylamino)ethylcarbamothioyl]benzamide?
5-bromo-2-butoxy-N-[2-(diethylamino)ethylcarbamothioyl]benzamide has a molecular weight of 430.41 g/mol, XLogP of 3.57, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-butoxy-N-[2-(diethylamino)ethylcarbamothioyl]benzamide is sourced from PubChem (CID 17218571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).