3-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide

C20H22BrN3O3S — CID 17232146

IUPAC3-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)N(C)C)c2)cc1Br
InChIInChI=1S/C20H22BrN3O3S/c1-12(2)27-17-9-8-13(11-16(17)21)18(25)23-20(28)22-15-7-5-6-14(10-15)19(26)24(3)4/h5-12H,1-4H3,(H2,22,23,25,28)
InChIKeyGNJNWULCVUYUFY-UHFFFAOYSA-N
MW464.39 g/mol
LogP4.06
Rot. Bonds5

About 3-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide

3-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide (PubChem CID 17232146) 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-propan-2-yloxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
PubChem CID17232146
Molecular FormulaC20H22BrN3O3S
Molecular Weight464.39 g/mol
Exact Mass463.06
IUPAC Name3-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)N(C)C)c2)cc1Br
InChIInChI=1S/C20H22BrN3O3S/c1-12(2)27-17-9-8-13(11-16(17)21)18(25)23-20(28)22-15-7-5-6-14(10-15)19(26)24(3)4/h5-12H,1-4H3,(H2,22,23,25,28)
InChIKeyGNJNWULCVUYUFY-UHFFFAOYSA-N
XLogP4.06
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.39
LogP ≤ 54.06
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-chlorophenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17355660
3-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17232138
3-bromo-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17170046
3-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 28642963
3-bromo-N-[(3-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17095240
3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 2294763
3-bromo-N-[3-(dimethylcarbamoyl)phenyl]-4-(2-methoxyethoxy)benzamide
CID 17231899
3-bromo-4-(2-methoxyethoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154927
3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17355765
3-bromo-N-[[4-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17235289
3-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide
CID 17199186
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-propan-2-yloxybenzamide?
The IUPAC name of 3-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide (CID 17232146) is 3-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for 3-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The canonical SMILES for 3-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(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-propan-2-yloxybenzamide?
The InChIKey is GNJNWULCVUYUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O3S/c1-12(2)27-17-9-8-13(11-16(17)21)18(25)23-20(28)22-15-7-5-6-14(10-15)19(26)24(3)4/h5-12H,1-4H3,(H2,22,23,25,28).
What are the key properties of 3-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
3-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide has a molecular weight of 464.39 g/mol, XLogP of 4.06, 5 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-propan-2-yloxybenzamide is sourced from PubChem (CID 17232146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).