3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide

C23H28BrN3O3S — CID 17197162

IUPAC3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCC(C)C)c(Br)c2)cc1
InChIInChI=1S/C23H28BrN3O3S/c1-5-27(6-2)22(29)16-7-10-18(11-8-16)25-23(31)26-21(28)17-9-12-20(19(24)13-17)30-14-15(3)4/h7-13,15H,5-6,14H2,1-4H3,(H2,25,26,28,31)
InChIKeyAEDYUDDKALVIRH-UHFFFAOYSA-N
MW506.47 g/mol
LogP5.09
Rot. Bonds8

About 3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide

3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide (PubChem CID 17197162) has the molecular formula C23H28BrN3O3S and a molecular weight of 506.47 g/mol. Its IUPAC name is 3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide.

Molecular Properties

Compound Name3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
PubChem CID17197162
Molecular FormulaC23H28BrN3O3S
Molecular Weight506.47 g/mol
Exact Mass505.10
IUPAC Name3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCC(C)C)c(Br)c2)cc1
InChIInChI=1S/C23H28BrN3O3S/c1-5-27(6-2)22(29)16-7-10-18(11-8-16)25-23(31)26-21(28)17-9-12-20(19(24)13-17)30-14-15(3)4/h7-13,15H,5-6,14H2,1-4H3,(H2,25,26,28,31)
InChIKeyAEDYUDDKALVIRH-UHFFFAOYSA-N
XLogP5.09
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.47
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[[4-(ethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17234544
methyl 4-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
CID 17352230
3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17197152
3-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17352339
3-bromo-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 46760761
3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide
CID 17197099
N-[4-(diethylcarbamoyl)phenyl]-3-methoxy-4-(2-methylpropoxy)benzamide
CID 34317168
3-bromo-N-[(3-ethoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17098423
3-bromo-N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 43887006
3-bromo-4-(2-methylpropoxy)-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17206018
3-bromo-4-ethoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17074107
N-[(4-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 1336982

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide?
The IUPAC name of 3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide (CID 17197162) is 3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide.
What is the SMILES notation for 3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide?
The canonical SMILES for 3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide is CCN(CC)C(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCC(C)C)c(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide?
The InChIKey is AEDYUDDKALVIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O3S/c1-5-27(6-2)22(29)16-7-10-18(11-8-16)25-23(31)26-21(28)17-9-12-20(19(24)13-17)30-14-15(3)4/h7-13,15H,5-6,14H2,1-4H3,(H2,25,26,28,31).
What are the key properties of 3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide?
3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide has a molecular weight of 506.47 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide is sourced from PubChem (CID 17197162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).