3-bromo-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-4-methylbenzamide

C20H22BrN3O3S — CID 17169512

IUPAC3-bromo-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(OC(C)C(=O)NNC(=S)NC(=O)c2ccc(C)c(Br)c2)cc1C
InChIInChI=1S/C20H22BrN3O3S/c1-11-6-8-16(9-13(11)3)27-14(4)18(25)23-24-20(28)22-19(26)15-7-5-12(2)17(21)10-15/h5-10,14H,1-4H3,(H,23,25)(H2,22,24,26,28)
InChIKeyFGIVJAANZGITIZ-UHFFFAOYSA-N
MW464.39 g/mol
LogP3.48
Rot. Bonds4

About 3-bromo-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-4-methylbenzamide

3-bromo-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-4-methylbenzamide (PubChem CID 17169512) has the molecular formula C20H22BrN3O3S and a molecular weight of 464.39 g/mol. Its IUPAC name is 3-bromo-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-4-methylbenzamide
PubChem CID17169512
Molecular FormulaC20H22BrN3O3S
Molecular Weight464.39 g/mol
Exact Mass463.06
IUPAC Name3-bromo-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(OC(C)C(=O)NNC(=S)NC(=O)c2ccc(C)c(Br)c2)cc1C
InChIInChI=1S/C20H22BrN3O3S/c1-11-6-8-16(9-13(11)3)27-14(4)18(25)23-24-20(28)22-19(26)15-7-5-12(2)17(21)10-15/h5-10,14H,1-4H3,(H,23,25)(H2,22,24,26,28)
InChIKeyFGIVJAANZGITIZ-UHFFFAOYSA-N
XLogP3.48
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.39
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide
CID 17169505
3,5-dichloro-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide
CID 17169591
methyl 3-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioylcarbamoyl]benzoate
CID 17175847
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17169595
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-4-hexoxybenzamide
CID 17169540
3-bromo-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17356143
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-3-methylbutanamide
CID 17169525
5-bromo-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-2-ethoxybenzamide
CID 17169576
3-bromo-N'-[2-(4-ethylphenoxy)propanoyl]-4-methylbenzohydrazide
CID 4953482
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]cyclopropanecarboxamide
CID 17169509
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]pentanamide
CID 17169527
3-bromo-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-4-propoxybenzamide
CID 17343235

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-4-methylbenzamide?
The IUPAC name of 3-bromo-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-4-methylbenzamide (CID 17169512) is 3-bromo-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-4-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-4-methylbenzamide?
The canonical SMILES for 3-bromo-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-4-methylbenzamide is Cc1ccc(OC(C)C(=O)NNC(=S)NC(=O)c2ccc(C)c(Br)c2)cc1C.
What is the InChIKey of 3-bromo-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-4-methylbenzamide?
The InChIKey is FGIVJAANZGITIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O3S/c1-11-6-8-16(9-13(11)3)27-14(4)18(25)23-24-20(28)22-19(26)15-7-5-12(2)17(21)10-15/h5-10,14H,1-4H3,(H,23,25)(H2,22,24,26,28).
What are the key properties of 3-bromo-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-4-methylbenzamide?
3-bromo-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-4-methylbenzamide has a molecular weight of 464.39 g/mol, XLogP of 3.48, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-4-methylbenzamide is sourced from PubChem (CID 17169512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).