5-bromo-2-butoxy-N-[[4-(diethylamino)phenyl]carbamothioyl]benzamide

C22H28BrN3O2S — CID 17350358

IUPAC5-bromo-2-butoxy-N-[[4-(diethylamino)phenyl]carbamothioyl]benzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(N(CC)CC)cc1
InChIInChI=1S/C22H28BrN3O2S/c1-4-7-14-28-20-13-8-16(23)15-19(20)21(27)25-22(29)24-17-9-11-18(12-10-17)26(5-2)6-3/h8-13,15H,4-7,14H2,1-3H3,(H2,24,25,27,29)
InChIKeyDYNRCLXXGJGZIK-UHFFFAOYSA-N
MW478.46 g/mol
LogP5.60
Rot. Bonds9

About 5-bromo-2-butoxy-N-[[4-(diethylamino)phenyl]carbamothioyl]benzamide

5-bromo-2-butoxy-N-[[4-(diethylamino)phenyl]carbamothioyl]benzamide (PubChem CID 17350358) has the molecular formula C22H28BrN3O2S and a molecular weight of 478.46 g/mol. Its IUPAC name is 5-bromo-2-butoxy-N-[[4-(diethylamino)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-butoxy-N-[[4-(diethylamino)phenyl]carbamothioyl]benzamide
PubChem CID17350358
Molecular FormulaC22H28BrN3O2S
Molecular Weight478.46 g/mol
Exact Mass477.11
IUPAC Name5-bromo-2-butoxy-N-[[4-(diethylamino)phenyl]carbamothioyl]benzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(N(CC)CC)cc1
InChIInChI=1S/C22H28BrN3O2S/c1-4-7-14-28-20-13-8-16(23)15-19(20)21(27)25-22(29)24-17-9-11-18(12-10-17)26(5-2)6-3/h8-13,15H,4-7,14H2,1-3H3,(H2,24,25,27,29)
InChIKeyDYNRCLXXGJGZIK-UHFFFAOYSA-N
XLogP5.60
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.46
LogP ≤ 55.60
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide
CID 17350353
5-bromo-2-hexoxy-N-[(4-methoxyphenyl)carbamothioyl]benzamide
CID 17343609
5-bromo-2-propoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 17352134
N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide
CID 17351966
5-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17197158
5-bromo-N-[(4-methylphenyl)carbamothioyl]-2-propoxybenzamide
CID 17351997
5-bromo-2-ethoxy-N-[(4-hexoxyphenyl)carbamothioyl]benzamide
CID 17353312
5-bromo-2-butoxy-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]benzamide
CID 17350512
5-bromo-2-butoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 17350349
5-bromo-2-butoxy-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17205362
5-bromo-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17229952
5-bromo-N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17130781

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-butoxy-N-[[4-(diethylamino)phenyl]carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-butoxy-N-[[4-(diethylamino)phenyl]carbamothioyl]benzamide (CID 17350358) is 5-bromo-2-butoxy-N-[[4-(diethylamino)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-butoxy-N-[[4-(diethylamino)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-butoxy-N-[[4-(diethylamino)phenyl]carbamothioyl]benzamide is CCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(N(CC)CC)cc1.
What is the InChIKey of 5-bromo-2-butoxy-N-[[4-(diethylamino)phenyl]carbamothioyl]benzamide?
The InChIKey is DYNRCLXXGJGZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN3O2S/c1-4-7-14-28-20-13-8-16(23)15-19(20)21(27)25-22(29)24-17-9-11-18(12-10-17)26(5-2)6-3/h8-13,15H,4-7,14H2,1-3H3,(H2,24,25,27,29).
What are the key properties of 5-bromo-2-butoxy-N-[[4-(diethylamino)phenyl]carbamothioyl]benzamide?
5-bromo-2-butoxy-N-[[4-(diethylamino)phenyl]carbamothioyl]benzamide has a molecular weight of 478.46 g/mol, XLogP of 5.60, 9 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-[[4-(diethylamino)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17350358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).