3-bromo-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-4-propoxybenzamide

C20H22BrN3O4S — CID 17343172

IUPAC3-bromo-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccccc2C)cc1Br
InChIInChI=1S/C20H22BrN3O4S/c1-3-10-27-17-9-8-14(11-15(17)21)19(26)22-20(29)24-23-18(25)12-28-16-7-5-4-6-13(16)2/h4-9,11H,3,10,12H2,1-2H3,(H,23,25)(H2,22,24,26,29)
InChIKeyWHTRCQVXRYKGBB-UHFFFAOYSA-N
MW480.38 g/mol
LogP3.26
Rot. Bonds7

About 3-bromo-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-4-propoxybenzamide

3-bromo-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-4-propoxybenzamide (PubChem CID 17343172) has the molecular formula C20H22BrN3O4S and a molecular weight of 480.38 g/mol. Its IUPAC name is 3-bromo-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-4-propoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-4-propoxybenzamide
PubChem CID17343172
Molecular FormulaC20H22BrN3O4S
Molecular Weight480.38 g/mol
Exact Mass479.05
IUPAC Name3-bromo-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccccc2C)cc1Br
InChIInChI=1S/C20H22BrN3O4S/c1-3-10-27-17-9-8-14(11-15(17)21)19(26)22-20(29)24-23-18(25)12-28-16-7-5-4-6-13(16)2/h4-9,11H,3,10,12H2,1-2H3,(H,23,25)(H2,22,24,26,29)
InChIKeyWHTRCQVXRYKGBB-UHFFFAOYSA-N
XLogP3.26
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.38
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-propoxybenzamide
CID 17343147
3-bromo-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-ethoxybenzamide
CID 17074115
3-bromo-4-hexoxy-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4959891
3-bromo-N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343187
3-bromo-N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343152
3-bromo-N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-4-hexoxybenzamide
CID 4959893
3-bromo-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17073180
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
CID 4949414
3-bromo-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17357061
3-bromo-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343234
3-bromo-4-(3-methylbutoxy)-N'-[2-(2-methylphenoxy)acetyl]benzohydrazide
CID 17339504
3-bromo-N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343209

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-4-propoxybenzamide?
The IUPAC name of 3-bromo-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-4-propoxybenzamide (CID 17343172) is 3-bromo-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-4-propoxybenzamide.
What is the SMILES notation for 3-bromo-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-4-propoxybenzamide?
The canonical SMILES for 3-bromo-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-4-propoxybenzamide is CCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccccc2C)cc1Br.
What is the InChIKey of 3-bromo-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-4-propoxybenzamide?
The InChIKey is WHTRCQVXRYKGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O4S/c1-3-10-27-17-9-8-14(11-15(17)21)19(26)22-20(29)24-23-18(25)12-28-16-7-5-4-6-13(16)2/h4-9,11H,3,10,12H2,1-2H3,(H,23,25)(H2,22,24,26,29).
What are the key properties of 3-bromo-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-4-propoxybenzamide?
3-bromo-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-4-propoxybenzamide has a molecular weight of 480.38 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-4-propoxybenzamide is sourced from PubChem (CID 17343172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).