N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-ethoxyethoxy)benzamide

C20H22BrN3O5S — CID 17123164

IUPACN-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-ethoxyethoxy)benzamide
SMILESCCOCCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccc(Br)cc1
InChIInChI=1S/C20H22BrN3O5S/c1-2-27-11-12-28-17-6-4-3-5-16(17)19(26)22-20(30)24-23-18(25)13-29-15-9-7-14(21)8-10-15/h3-10H,2,11-13H2,1H3,(H,23,25)(H2,22,24,26,30)
InChIKeyMGEFCXSGCKYIEO-UHFFFAOYSA-N
MW496.38 g/mol
LogP2.58
Rot. Bonds9

About N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-ethoxyethoxy)benzamide

N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-ethoxyethoxy)benzamide (PubChem CID 17123164) has the molecular formula C20H22BrN3O5S and a molecular weight of 496.38 g/mol. Its IUPAC name is N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-ethoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-ethoxyethoxy)benzamide
PubChem CID17123164
Molecular FormulaC20H22BrN3O5S
Molecular Weight496.38 g/mol
Exact Mass495.05
IUPAC NameN-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-ethoxyethoxy)benzamide
SMILESCCOCCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccc(Br)cc1
InChIInChI=1S/C20H22BrN3O5S/c1-2-27-11-12-28-17-6-4-3-5-16(17)19(26)22-20(30)24-23-18(25)13-29-15-9-7-14(21)8-10-15/h3-10H,2,11-13H2,1H3,(H,23,25)(H2,22,24,26,30)
InChIKeyMGEFCXSGCKYIEO-UHFFFAOYSA-N
XLogP2.58
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.38
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(2-ethoxyethoxy)-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17123188
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-ethoxyethoxy)benzamide
CID 17123140
N-[[(2-ethoxyacetyl)amino]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 17141015
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045981
2-(2-methoxyethoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17356180
5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357698
N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-butoxybenzamide
CID 4941818
2-(2-ethoxyethoxy)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide
CID 17123204
2-butoxy-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4941756
2-(2-ethoxyethoxy)-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123092
ethyl 4-[2-[2-[(2-ethoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4932870
2-methoxy-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4980684

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-ethoxyethoxy)benzamide?
The IUPAC name of N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-ethoxyethoxy)benzamide (CID 17123164) is N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-ethoxyethoxy)benzamide.
What is the SMILES notation for N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-ethoxyethoxy)benzamide?
The canonical SMILES for N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-ethoxyethoxy)benzamide is CCOCCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccc(Br)cc1.
What is the InChIKey of N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-ethoxyethoxy)benzamide?
The InChIKey is MGEFCXSGCKYIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O5S/c1-2-27-11-12-28-17-6-4-3-5-16(17)19(26)22-20(30)24-23-18(25)13-29-15-9-7-14(21)8-10-15/h3-10H,2,11-13H2,1H3,(H,23,25)(H2,22,24,26,30).
What are the key properties of N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-ethoxyethoxy)benzamide?
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-ethoxyethoxy)benzamide has a molecular weight of 496.38 g/mol, XLogP of 2.58, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-ethoxyethoxy)benzamide is sourced from PubChem (CID 17123164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).