3-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide

C20H22BrN3O3S — CID 17232138

IUPAC3-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)N(C)C)c2)cc1Br
InChIInChI=1S/C20H22BrN3O3S/c1-4-10-27-17-9-8-13(12-16(17)21)18(25)23-20(28)22-15-7-5-6-14(11-15)19(26)24(2)3/h5-9,11-12H,4,10H2,1-3H3,(H2,22,23,25,28)
InChIKeyZTTLBPILDUNHOZ-UHFFFAOYSA-N
MW464.39 g/mol
LogP4.07
Rot. Bonds6

About 3-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide

3-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide (PubChem CID 17232138) has the molecular formula C20H22BrN3O3S and a molecular weight of 464.39 g/mol. Its IUPAC name is 3-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
PubChem CID17232138
Molecular FormulaC20H22BrN3O3S
Molecular Weight464.39 g/mol
Exact Mass463.06
IUPAC Name3-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)N(C)C)c2)cc1Br
InChIInChI=1S/C20H22BrN3O3S/c1-4-10-27-17-9-8-13(12-16(17)21)18(25)23-20(28)22-15-7-5-6-14(11-15)19(26)24(2)3/h5-9,11-12H,4,10H2,1-3H3,(H2,22,23,25,28)
InChIKeyZTTLBPILDUNHOZ-UHFFFAOYSA-N
XLogP4.07
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.39
LogP ≤ 54.07
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-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-propoxybenzamide
CID 17228010
3-bromo-N-[(3-fluorophenyl)carbamothioyl]-4-propoxybenzamide
CID 54788674
3-bromo-N-[3-(dimethylcarbamoyl)phenyl]-4-(2-methoxyethoxy)benzamide
CID 17231899
3-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17232146
3-bromo-N-[3-(dimethylcarbamoyl)phenyl]-4-hexoxybenzamide
CID 17231880
3-bromo-4-butoxy-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 26160805
3-bromo-N-[(3-bromophenyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17252485
3-bromo-4-propoxy-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17197836
3-bromo-4-(2-methoxyethoxy)-N-[[3-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 54781343
N-[(3-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 1338716
3-bromo-4-ethoxy-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17222187
3-bromo-4-(2-methoxyethoxy)-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17197760

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide?
The IUPAC name of 3-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide (CID 17232138) is 3-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide.
What is the SMILES notation for 3-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide?
The canonical SMILES for 3-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide is CCCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)N(C)C)c2)cc1Br.
What is the InChIKey of 3-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide?
The InChIKey is ZTTLBPILDUNHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O3S/c1-4-10-27-17-9-8-13(12-16(17)21)18(25)23-20(28)22-15-7-5-6-14(11-15)19(26)24(2)3/h5-9,11-12H,4,10H2,1-3H3,(H2,22,23,25,28).
What are the key properties of 3-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide?
3-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide has a molecular weight of 464.39 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide is sourced from PubChem (CID 17232138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).