5-bromo-2-butoxy-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide

C23H28BrN3O4S — CID 17205362

IUPAC5-bromo-2-butoxy-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C(=O)NCCCOC)cc1
InChIInChI=1S/C23H28BrN3O4S/c1-3-4-14-31-20-11-8-17(24)15-19(20)22(29)27-23(32)26-18-9-6-16(7-10-18)21(28)25-12-5-13-30-2/h6-11,15H,3-5,12-14H2,1-2H3,(H,25,28)(H2,26,27,29,32)
InChIKeyOVVFJWXTQCEJPL-UHFFFAOYSA-N
MW522.47 g/mol
LogP4.52
Rot. Bonds11

About 5-bromo-2-butoxy-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide

5-bromo-2-butoxy-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 17205362) has the molecular formula C23H28BrN3O4S and a molecular weight of 522.47 g/mol. Its IUPAC name is 5-bromo-2-butoxy-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-butoxy-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide
PubChem CID17205362
Molecular FormulaC23H28BrN3O4S
Molecular Weight522.47 g/mol
Exact Mass521.10
IUPAC Name5-bromo-2-butoxy-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C(=O)NCCCOC)cc1
InChIInChI=1S/C23H28BrN3O4S/c1-3-4-14-31-20-11-8-17(24)15-19(20)22(29)27-23(32)26-18-9-6-16(7-10-18)21(28)25-12-5-13-30-2/h6-11,15H,3-5,12-14H2,1-2H3,(H,25,28)(H2,26,27,29,32)
InChIKeyOVVFJWXTQCEJPL-UHFFFAOYSA-N
XLogP4.52
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.47
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17197294
5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide
CID 17350353
3-bromo-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17205360
5-bromo-2-hexoxy-N-[(4-methoxyphenyl)carbamothioyl]benzamide
CID 17343609
5-bromo-2-butoxy-N-[[4-(diethylamino)phenyl]carbamothioyl]benzamide
CID 17350358
5-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17197158
5-bromo-2-propoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 17352134
5-bromo-N-[(4-carbamoylphenyl)carbamothioyl]-2-propoxybenzamide
CID 17351970
5-bromo-N-[(4-methylphenyl)carbamothioyl]-2-propoxybenzamide
CID 17351997
5-bromo-2-butoxy-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]benzamide
CID 17350512
5-bromo-2-ethoxy-N-[(4-hexoxyphenyl)carbamothioyl]benzamide
CID 17353312
5-bromo-N-[(4-hydroxyphenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357450

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-butoxy-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-butoxy-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide (CID 17205362) is 5-bromo-2-butoxy-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-butoxy-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-butoxy-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide is CCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C(=O)NCCCOC)cc1.
What is the InChIKey of 5-bromo-2-butoxy-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is OVVFJWXTQCEJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O4S/c1-3-4-14-31-20-11-8-17(24)15-19(20)22(29)27-23(32)26-18-9-6-16(7-10-18)21(28)25-12-5-13-30-2/h6-11,15H,3-5,12-14H2,1-2H3,(H,25,28)(H2,26,27,29,32).
What are the key properties of 5-bromo-2-butoxy-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide?
5-bromo-2-butoxy-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 522.47 g/mol, XLogP of 4.52, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-butoxy-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17205362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).