3-bromo-N-[[4-(butylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide

C20H22BrN3O2S — CID 17195350

IUPAC3-bromo-N-[[4-(butylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide
SMILESCCCCNC(=O)c1ccc(NC(=S)NC(=O)c2ccc(C)c(Br)c2)cc1
InChIInChI=1S/C20H22BrN3O2S/c1-3-4-11-22-18(25)14-7-9-16(10-8-14)23-20(27)24-19(26)15-6-5-13(2)17(21)12-15/h5-10,12H,3-4,11H2,1-2H3,(H,22,25)(H2,23,24,26,27)
InChIKeyWKFHYODHMYXJIC-UHFFFAOYSA-N
MW448.39 g/mol
LogP4.41
Rot. Bonds6

About 3-bromo-N-[[4-(butylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide

3-bromo-N-[[4-(butylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide (PubChem CID 17195350) has the molecular formula C20H22BrN3O2S and a molecular weight of 448.39 g/mol. Its IUPAC name is 3-bromo-N-[[4-(butylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[[4-(butylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide
PubChem CID17195350
Molecular FormulaC20H22BrN3O2S
Molecular Weight448.39 g/mol
Exact Mass447.06
IUPAC Name3-bromo-N-[[4-(butylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide
SMILESCCCCNC(=O)c1ccc(NC(=S)NC(=O)c2ccc(C)c(Br)c2)cc1
InChIInChI=1S/C20H22BrN3O2S/c1-3-4-11-22-18(25)14-7-9-16(10-8-14)23-20(27)24-19(26)15-6-5-13(2)17(21)12-15/h5-10,12H,3-4,11H2,1-2H3,(H,22,25)(H2,23,24,26,27)
InChIKeyWKFHYODHMYXJIC-UHFFFAOYSA-N
XLogP4.41
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide
CID 17197099
3-[(4-bromobenzoyl)carbamothioylamino]-N-butylbenzamide
CID 54791672
3-bromo-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17205360
N-[[4-(butylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17195442
3-bromo-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 54791512
3-bromo-4-methyl-N-[[4-[(E)-2-phenylethenyl]phenyl]carbamothioyl]benzamide
CID 6232744
N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-bromo-4-methylbenzamide
CID 4510996
3-bromo-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17205368
3-bromo-N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 54791485
3-bromo-4-methyl-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 54780937
3-bromo-N-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 17230007
4-[(4-butoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17218467

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-(butylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide?
The IUPAC name of 3-bromo-N-[[4-(butylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide (CID 17195350) is 3-bromo-N-[[4-(butylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[[4-(butylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide?
The canonical SMILES for 3-bromo-N-[[4-(butylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide is CCCCNC(=O)c1ccc(NC(=S)NC(=O)c2ccc(C)c(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-[[4-(butylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide?
The InChIKey is WKFHYODHMYXJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O2S/c1-3-4-11-22-18(25)14-7-9-16(10-8-14)23-20(27)24-19(26)15-6-5-13(2)17(21)12-15/h5-10,12H,3-4,11H2,1-2H3,(H,22,25)(H2,23,24,26,27).
What are the key properties of 3-bromo-N-[[4-(butylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide?
3-bromo-N-[[4-(butylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide has a molecular weight of 448.39 g/mol, XLogP of 4.41, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-(butylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide is sourced from PubChem (CID 17195350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).