5-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide

C25H32BrN3O3S — CID 17197158

IUPAC5-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C(=O)N(CC)CC)cc1
InChIInChI=1S/C25H32BrN3O3S/c1-4-7-8-9-16-32-22-15-12-19(26)17-21(22)23(30)28-25(33)27-20-13-10-18(11-14-20)24(31)29(5-2)6-3/h10-15,17H,4-9,16H2,1-3H3,(H2,27,28,30,33)
InChIKeyLDPILDNMNZBKGV-UHFFFAOYSA-N
MW534.52 g/mol
LogP6.02
Rot. Bonds11

About 5-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide

5-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide (PubChem CID 17197158) has the molecular formula C25H32BrN3O3S and a molecular weight of 534.52 g/mol. Its IUPAC name is 5-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
PubChem CID17197158
Molecular FormulaC25H32BrN3O3S
Molecular Weight534.52 g/mol
Exact Mass533.13
IUPAC Name5-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C(=O)N(CC)CC)cc1
InChIInChI=1S/C25H32BrN3O3S/c1-4-7-8-9-16-32-22-15-12-19(26)17-21(22)23(30)28-25(33)27-20-13-10-18(11-14-20)24(31)29(5-2)6-3/h10-15,17H,4-9,16H2,1-3H3,(H2,27,28,30,33)
InChIKeyLDPILDNMNZBKGV-UHFFFAOYSA-N
XLogP6.02
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.52
LogP ≤ 56.02
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-[[3-(diethylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17194930
5-bromo-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17229952
3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17197152
5-bromo-2-hexoxy-N-[(4-methoxyphenyl)carbamothioyl]benzamide
CID 17343609
5-bromo-N-[4-(dipropylcarbamoyl)phenyl]-2-hexoxybenzamide
CID 17196231
5-bromo-2-butoxy-N-[[4-(diethylamino)phenyl]carbamothioyl]benzamide
CID 17350358
5-bromo-N-[(4-cyanophenyl)carbamothioyl]-2-hexoxybenzamide
CID 17343605
5-bromo-2-ethoxy-N-[(4-hexoxyphenyl)carbamothioyl]benzamide
CID 17353312
5-bromo-2-butoxy-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17205362
5-bromo-N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17130781
5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide
CID 17350353
5-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351139

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide?
The IUPAC name of 5-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide (CID 17197158) is 5-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide.
What is the SMILES notation for 5-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide?
The canonical SMILES for 5-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide is CCCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C(=O)N(CC)CC)cc1.
What is the InChIKey of 5-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide?
The InChIKey is LDPILDNMNZBKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrN3O3S/c1-4-7-8-9-16-32-22-15-12-19(26)17-21(22)23(30)28-25(33)27-20-13-10-18(11-14-20)24(31)29(5-2)6-3/h10-15,17H,4-9,16H2,1-3H3,(H2,27,28,30,33).
What are the key properties of 5-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide?
5-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide has a molecular weight of 534.52 g/mol, XLogP of 6.02, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide is sourced from PubChem (CID 17197158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).