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

C22H26BrN3O4S — CID 17046007

IUPACN-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccc(C(C)C)cc1Br
InChIInChI=1S/C22H26BrN3O4S/c1-13(2)15-9-10-19(17(23)11-15)29-12-20(27)25-26-22(31)24-21(28)16-7-5-6-8-18(16)30-14(3)4/h5-11,13-14H,12H2,1-4H3,(H,25,27)(H2,24,26,28,31)
InChIKeyPPTYUCXVNNDYOY-UHFFFAOYSA-N
MW508.44 g/mol
LogP4.07
Rot. Bonds7

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

N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide (PubChem CID 17046007) has the molecular formula C22H26BrN3O4S and a molecular weight of 508.44 g/mol. Its IUPAC name is N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
PubChem CID17046007
Molecular FormulaC22H26BrN3O4S
Molecular Weight508.44 g/mol
Exact Mass507.08
IUPAC NameN-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccc(C(C)C)cc1Br
InChIInChI=1S/C22H26BrN3O4S/c1-13(2)15-9-10-19(17(23)11-15)29-12-20(27)25-26-22(31)24-21(28)16-7-5-6-8-18(16)30-14(3)4/h5-11,13-14H,12H2,1-4H3,(H,25,27)(H2,24,26,28,31)
InChIKeyPPTYUCXVNNDYOY-UHFFFAOYSA-N
XLogP4.07
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.44
LogP ≤ 54.07
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-methylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045980
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17046013
2-propan-2-yloxy-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17045941
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]-2-phenylacetamide
CID 3332977
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045981
5-bromo-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357724
N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 2958311
N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-2-butoxybenzohydrazide
CID 4941268
N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17353957
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

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide?
The IUPAC name of N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide (CID 17046007) is N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide.
What is the SMILES notation for N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide?
The canonical SMILES for N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide is CC(C)Oc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccc(C(C)C)cc1Br.
What is the InChIKey of N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide?
The InChIKey is PPTYUCXVNNDYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O4S/c1-13(2)15-9-10-19(17(23)11-15)29-12-20(27)25-26-22(31)24-21(28)16-7-5-6-8-18(16)30-14(3)4/h5-11,13-14H,12H2,1-4H3,(H,25,27)(H2,24,26,28,31).
What are the key properties of N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide?
N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide has a molecular weight of 508.44 g/mol, XLogP of 4.07, 7 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-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide is sourced from PubChem (CID 17046007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).