3-(2-phenylethoxy)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide

C27H29N3O4S — CID 17134801

IUPAC3-(2-phenylethoxy)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESCC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2cccc(OCCc3ccccc3)c2)cc1
InChIInChI=1S/C27H29N3O4S/c1-19(2)21-11-13-23(14-12-21)34-18-25(31)29-30-27(35)28-26(32)22-9-6-10-24(17-22)33-16-15-20-7-4-3-5-8-20/h3-14,17,19H,15-16,18H2,1-2H3,(H,29,31)(H2,28,30,32,35)
InChIKeyFEELTJLMHKCILH-UHFFFAOYSA-N
MW491.61 g/mol
LogP4.15
Rot. Bonds9

About 3-(2-phenylethoxy)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide

3-(2-phenylethoxy)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide (PubChem CID 17134801) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is 3-(2-phenylethoxy)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-(2-phenylethoxy)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
PubChem CID17134801
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC Name3-(2-phenylethoxy)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESCC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2cccc(OCCc3ccccc3)c2)cc1
InChIInChI=1S/C27H29N3O4S/c1-19(2)21-11-13-23(14-12-21)34-18-25(31)29-30-27(35)28-26(32)22-9-6-10-24(17-22)33-16-15-20-7-4-3-5-8-20/h3-14,17,19H,15-16,18H2,1-2H3,(H,29,31)(H2,28,30,32,35)
InChIKeyFEELTJLMHKCILH-UHFFFAOYSA-N
XLogP4.15
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.15
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-(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-(2-phenylethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17134886
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955421
N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 4982146
N'-[2-(4-methoxyphenoxy)acetyl]-3-(2-phenylethoxy)benzohydrazide
CID 17134452
N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134864
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-propoxybenzamide
CID 4960426
N'-[2-(4-propan-2-ylphenoxy)acetyl]-3-propoxybenzohydrazide
CID 4960138
3-butoxy-N'-[2-(4-propan-2-ylphenoxy)acetyl]benzohydrazide
CID 4956704
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134750
3,5-dichloro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17133916

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethoxy)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The IUPAC name of 3-(2-phenylethoxy)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide (CID 17134801) is 3-(2-phenylethoxy)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 3-(2-phenylethoxy)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 3-(2-phenylethoxy)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide is CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2cccc(OCCc3ccccc3)c2)cc1.
What is the InChIKey of 3-(2-phenylethoxy)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The InChIKey is FEELTJLMHKCILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-19(2)21-11-13-23(14-12-21)34-18-25(31)29-30-27(35)28-26(32)22-9-6-10-24(17-22)33-16-15-20-7-4-3-5-8-20/h3-14,17,19H,15-16,18H2,1-2H3,(H,29,31)(H2,28,30,32,35).
What are the key properties of 3-(2-phenylethoxy)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide?
3-(2-phenylethoxy)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide has a molecular weight of 491.61 g/mol, XLogP of 4.15, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethoxy)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 17134801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).