3-bromo-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-methylbenzamide

C19H20BrN3O3S — CID 4506273

IUPAC3-bromo-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)NNC(=O)COc2c(C)cccc2C)cc1Br
InChIInChI=1S/C19H20BrN3O3S/c1-11-7-8-14(9-15(11)20)18(25)21-19(27)23-22-16(24)10-26-17-12(2)5-4-6-13(17)3/h4-9H,10H2,1-3H3,(H,22,24)(H2,21,23,25,27)
InChIKeySRBUUKIBMSREGW-UHFFFAOYSA-N
MW450.36 g/mol
LogP3.09
Rot. Bonds4

About 3-bromo-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-methylbenzamide

3-bromo-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-methylbenzamide (PubChem CID 4506273) has the molecular formula C19H20BrN3O3S and a molecular weight of 450.36 g/mol. Its IUPAC name is 3-bromo-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-methylbenzamide
PubChem CID4506273
Molecular FormulaC19H20BrN3O3S
Molecular Weight450.36 g/mol
Exact Mass449.04
IUPAC Name3-bromo-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)NNC(=O)COc2c(C)cccc2C)cc1Br
InChIInChI=1S/C19H20BrN3O3S/c1-11-7-8-14(9-15(11)20)18(25)21-19(27)23-22-16(24)10-26-17-12(2)5-4-6-13(17)3/h4-9H,10H2,1-3H3,(H,22,24)(H2,21,23,25,27)
InChIKeySRBUUKIBMSREGW-UHFFFAOYSA-N
XLogP3.09
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.36
LogP ≤ 53.09
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

3-bromo-4-methyl-N-[[[2-(2-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3528224
3-bromo-4-methyl-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4511323
N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3,5-dinitrobenzamide
CID 4506057
N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]propanamide
CID 4506058
3-bromo-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-4-propoxybenzamide
CID 17343172
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide
CID 3466889
3-bromo-N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-methylbenzamide
CID 3341944
3-bromo-4-methoxy-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4501966
3-bromo-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-ethoxybenzamide
CID 17074115
N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide
CID 3466886
2-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioylamino]ethyl-dimethylazanium
CID 8768000
2-(2-bromo-4-ethylphenoxy)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]acetamide
CID 3255658

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-methylbenzamide?
The IUPAC name of 3-bromo-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-methylbenzamide (CID 4506273) is 3-bromo-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-methylbenzamide?
The canonical SMILES for 3-bromo-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-methylbenzamide is Cc1ccc(C(=O)NC(=S)NNC(=O)COc2c(C)cccc2C)cc1Br.
What is the InChIKey of 3-bromo-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-methylbenzamide?
The InChIKey is SRBUUKIBMSREGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O3S/c1-11-7-8-14(9-15(11)20)18(25)21-19(27)23-22-16(24)10-26-17-12(2)5-4-6-13(17)3/h4-9H,10H2,1-3H3,(H,22,24)(H2,21,23,25,27).
What are the key properties of 3-bromo-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-methylbenzamide?
3-bromo-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-methylbenzamide has a molecular weight of 450.36 g/mol, XLogP of 3.09, 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-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-methylbenzamide is sourced from PubChem (CID 4506273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).