N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-phenylacetamide

C20H22BrN3O3S — CID 3332977

IUPACN-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-phenylacetamide
SMILESCC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)Cc2ccccc2)c(Br)c1
InChIInChI=1S/C20H22BrN3O3S/c1-13(2)15-8-9-17(16(21)11-15)27-12-19(26)23-24-20(28)22-18(25)10-14-6-4-3-5-7-14/h3-9,11,13H,10,12H2,1-2H3,(H,23,26)(H2,22,24,25,28)
InChIKeyQOMBSRPPHWTZTQ-UHFFFAOYSA-N
MW464.39 g/mol
LogP3.22
Rot. Bonds6

About N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-phenylacetamide

N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-phenylacetamide (PubChem CID 3332977) has the molecular formula C20H22BrN3O3S and a molecular weight of 464.39 g/mol. Its IUPAC name is N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-phenylacetamide
PubChem CID3332977
Molecular FormulaC20H22BrN3O3S
Molecular Weight464.39 g/mol
Exact Mass463.06
IUPAC NameN-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-phenylacetamide
SMILESCC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)Cc2ccccc2)c(Br)c1
InChIInChI=1S/C20H22BrN3O3S/c1-13(2)15-8-9-17(16(21)11-15)27-12-19(26)23-24-20(28)22-18(25)10-14-6-4-3-5-7-14/h3-9,11,13H,10,12H2,1-2H3,(H,23,26)(H2,22,24,25,28)
InChIKeyQOMBSRPPHWTZTQ-UHFFFAOYSA-N
XLogP3.22
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.39
LogP ≤ 53.22
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-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17046007
2-methoxyethyl 4-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
CID 17338999
1-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-3-phenylurea
CID 3328343
N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3334135
N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 2958311
5-bromo-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide
CID 17094680
N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17353957
N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-phenylpropanamide
CID 5089781
5-bromo-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357724
(E)-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227686
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-methylpropanamide
CID 4926464
2-(2-bromo-4-propan-2-ylphenoxy)-N-propan-2-ylacetamide
CID 19202796

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-phenylacetamide?
The IUPAC name of N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-phenylacetamide (CID 3332977) is N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-phenylacetamide.
What is the SMILES notation for N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-phenylacetamide?
The canonical SMILES for N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-phenylacetamide is CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)Cc2ccccc2)c(Br)c1.
What is the InChIKey of N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-phenylacetamide?
The InChIKey is QOMBSRPPHWTZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O3S/c1-13(2)15-8-9-17(16(21)11-15)27-12-19(26)23-24-20(28)22-18(25)10-14-6-4-3-5-7-14/h3-9,11,13H,10,12H2,1-2H3,(H,23,26)(H2,22,24,25,28).
What are the key properties of N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-phenylacetamide?
N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-phenylacetamide has a molecular weight of 464.39 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 3332977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).