N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide

C20H22BrN3O4S — CID 17045980

IUPACN-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
SMILESCc1ccc(OCC(=O)NNC(=S)NC(=O)c2ccccc2OC(C)C)c(Br)c1
InChIInChI=1S/C20H22BrN3O4S/c1-12(2)28-16-7-5-4-6-14(16)19(26)22-20(29)24-23-18(25)11-27-17-9-8-13(3)10-15(17)21/h4-10,12H,11H2,1-3H3,(H,23,25)(H2,22,24,26,29)
InChIKeyQKAIRSARNMTUPI-UHFFFAOYSA-N
MW480.38 g/mol
LogP3.26
Rot. Bonds6

About N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide

N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide (PubChem CID 17045980) has the molecular formula C20H22BrN3O4S and a molecular weight of 480.38 g/mol. Its IUPAC name is N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
PubChem CID17045980
Molecular FormulaC20H22BrN3O4S
Molecular Weight480.38 g/mol
Exact Mass479.05
IUPAC NameN-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
SMILESCc1ccc(OCC(=O)NNC(=S)NC(=O)c2ccccc2OC(C)C)c(Br)c1
InChIInChI=1S/C20H22BrN3O4S/c1-12(2)28-16-7-5-4-6-14(16)19(26)22-20(29)24-23-18(25)11-27-17-9-8-13(3)10-15(17)21/h4-10,12H,11H2,1-3H3,(H,23,25)(H2,22,24,26,29)
InChIKeyQKAIRSARNMTUPI-UHFFFAOYSA-N
XLogP3.26
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
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

N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17046007
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17046013
N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17356195
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045981
2-(2-bromo-4-methylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide
CID 4503887
2-(2-bromo-4-methylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4504422
N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide
CID 4922523
N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17046005
N'-[2-(2-bromo-4-ethylphenoxy)acetyl]-2-propan-2-yloxybenzohydrazide
CID 17045696
2-propan-2-yloxy-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17045941
2-ethoxy-N-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4927101
N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide
CID 5179070

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide?
The IUPAC name of N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide (CID 17045980) is N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide.
What is the SMILES notation for N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide?
The canonical SMILES for N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide is Cc1ccc(OCC(=O)NNC(=S)NC(=O)c2ccccc2OC(C)C)c(Br)c1.
What is the InChIKey of N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide?
The InChIKey is QKAIRSARNMTUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O4S/c1-12(2)28-16-7-5-4-6-14(16)19(26)22-20(29)24-23-18(25)11-27-17-9-8-13(3)10-15(17)21/h4-10,12H,11H2,1-3H3,(H,23,25)(H2,22,24,26,29).
What are the key properties of N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide?
N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide has a molecular weight of 480.38 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide is sourced from PubChem (CID 17045980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).