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

C28H31N3O4S — CID 17134798

IUPACN-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide
SMILESCCC(C)c1ccccc1OCC(=O)NNC(=S)NC(=O)c1cccc(OCCc2ccccc2)c1
InChIInChI=1S/C28H31N3O4S/c1-3-20(2)24-14-7-8-15-25(24)35-19-26(32)30-31-28(36)29-27(33)22-12-9-13-23(18-22)34-17-16-21-10-5-4-6-11-21/h4-15,18,20H,3,16-17,19H2,1-2H3,(H,30,32)(H2,29,31,33,36)
InChIKeyXHTKWVIBZJEDDB-UHFFFAOYSA-N
MW505.64 g/mol
LogP4.54
Rot. Bonds10

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

N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide (PubChem CID 17134798) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide.

Molecular Properties

Compound NameN-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide
PubChem CID17134798
Molecular FormulaC28H31N3O4S
Molecular Weight505.64 g/mol
Exact Mass505.20
IUPAC NameN-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide
SMILESCCC(C)c1ccccc1OCC(=O)NNC(=S)NC(=O)c1cccc(OCCc2ccccc2)c1
InChIInChI=1S/C28H31N3O4S/c1-3-20(2)24-14-7-8-15-25(24)35-19-26(32)30-31-28(36)29-27(33)22-12-9-13-23(18-22)34-17-16-21-10-5-4-6-11-21/h4-15,18,20H,3,16-17,19H2,1-2H3,(H,30,32)(H2,29,31,33,36)
InChIKeyXHTKWVIBZJEDDB-UHFFFAOYSA-N
XLogP4.54
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 54.54
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-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4957160
3-(2-phenylethoxy)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17134801
N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134864
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134842
3-bromo-N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-4-hexoxybenzamide
CID 4959893
N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955443
N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140749
N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142390
3-(2-phenylethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17134886
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-ethoxybenzamide
CID 17344063
3-butan-2-yloxy-N-[[(2-phenylacetyl)amino]carbamothioyl]benzamide
CID 17150207
N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]pentanamide
CID 4925750

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide?
The IUPAC name of N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide (CID 17134798) is N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide.
What is the SMILES notation for N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide?
The canonical SMILES for N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide is CCC(C)c1ccccc1OCC(=O)NNC(=S)NC(=O)c1cccc(OCCc2ccccc2)c1.
What is the InChIKey of N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide?
The InChIKey is XHTKWVIBZJEDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4S/c1-3-20(2)24-14-7-8-15-25(24)35-19-26(32)30-31-28(36)29-27(33)22-12-9-13-23(18-22)34-17-16-21-10-5-4-6-11-21/h4-15,18,20H,3,16-17,19H2,1-2H3,(H,30,32)(H2,29,31,33,36).
What are the key properties of N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide?
N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide has a molecular weight of 505.64 g/mol, XLogP of 4.54, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17134798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).