N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide

C26H26BrN3O4S — CID 17134864

IUPACN-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide
SMILESCCc1ccc(OCC(=O)NNC(=S)NC(=O)c2cccc(OCCc3ccccc3)c2)c(Br)c1
InChIInChI=1S/C26H26BrN3O4S/c1-2-18-11-12-23(22(27)15-18)34-17-24(31)29-30-26(35)28-25(32)20-9-6-10-21(16-20)33-14-13-19-7-4-3-5-8-19/h3-12,15-16H,2,13-14,17H2,1H3,(H,29,31)(H2,28,30,32,35)
InChIKeySPDYQNXOGKNUSF-UHFFFAOYSA-N
MW556.48 g/mol
LogP4.35
Rot. Bonds9

About N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide

N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide (PubChem CID 17134864) has the molecular formula C26H26BrN3O4S and a molecular weight of 556.48 g/mol. Its IUPAC name is N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide.

Molecular Properties

Compound NameN-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide
PubChem CID17134864
Molecular FormulaC26H26BrN3O4S
Molecular Weight556.48 g/mol
Exact Mass555.08
IUPAC NameN-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide
SMILESCCc1ccc(OCC(=O)NNC(=S)NC(=O)c2cccc(OCCc3ccccc3)c2)c(Br)c1
InChIInChI=1S/C26H26BrN3O4S/c1-2-18-11-12-23(22(27)15-18)34-17-24(31)29-30-26(35)28-25(32)20-9-6-10-21(16-20)33-14-13-19-7-4-3-5-8-19/h3-12,15-16H,2,13-14,17H2,1H3,(H,29,31)(H2,28,30,32,35)
InChIKeySPDYQNXOGKNUSF-UHFFFAOYSA-N
XLogP4.35
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.48
LogP ≤ 54.35
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-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955443
N'-[2-(2-bromo-4-ethylphenoxy)acetyl]-3-(2-phenylethoxy)benzohydrazide
CID 17134530
N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142873
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134842
N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134798
3-bromo-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17073180
N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide
CID 3356922
3-(2-phenylethoxy)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17134801
3-bromo-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17073163
N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 4982157
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955421
N'-[2-(4-bromo-2-chlorophenoxy)acetyl]-3-(2-phenylethoxy)benzohydrazide
CID 17134531

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide?
The IUPAC name of N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide (CID 17134864) is N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide.
What is the SMILES notation for N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide?
The canonical SMILES for N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide is CCc1ccc(OCC(=O)NNC(=S)NC(=O)c2cccc(OCCc3ccccc3)c2)c(Br)c1.
What is the InChIKey of N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide?
The InChIKey is SPDYQNXOGKNUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN3O4S/c1-2-18-11-12-23(22(27)15-18)34-17-24(31)29-30-26(35)28-25(32)20-9-6-10-21(16-20)33-14-13-19-7-4-3-5-8-19/h3-12,15-16H,2,13-14,17H2,1H3,(H,29,31)(H2,28,30,32,35).
What are the key properties of N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide?
N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide has a molecular weight of 556.48 g/mol, XLogP of 4.35, 9 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-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17134864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).