4-butan-2-yloxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide

C26H27N3O4S — CID 17141775

IUPAC4-butan-2-yloxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
SMILESCCC(C)Oc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C26H27N3O4S/c1-3-18(2)33-23-15-11-20(12-16-23)24(30)27-26(34)29-28-25(31)21-9-13-22(14-10-21)32-17-19-7-5-4-6-8-19/h4-16,18H,3,17H2,1-2H3,(H,28,31)(H2,27,29,30,34)
InChIKeyGDCIWDUSNRMZTF-UHFFFAOYSA-N
MW477.59 g/mol
LogP4.39
Rot. Bonds8

About 4-butan-2-yloxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide

4-butan-2-yloxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide (PubChem CID 17141775) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is 4-butan-2-yloxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-butan-2-yloxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
PubChem CID17141775
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC Name4-butan-2-yloxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
SMILESCCC(C)Oc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C26H27N3O4S/c1-3-18(2)33-23-15-11-20(12-16-23)24(30)27-26(34)29-28-25(31)21-9-13-22(14-10-21)32-17-19-7-5-4-6-8-19/h4-16,18H,3,17H2,1-2H3,(H,28,31)(H2,27,29,30,34)
InChIKeyGDCIWDUSNRMZTF-UHFFFAOYSA-N
XLogP4.39
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.39
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-(benzamidocarbamothioyl)-4-butan-2-yloxybenzamide
CID 17141736
4-butan-2-yloxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17141656
4-butan-2-yloxy-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17141755
2-methyl-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]propanamide
CID 4933372
4-pentoxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4936070
4-fluoro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4933343
4-butan-2-yloxy-N'-(2-phenylacetyl)benzohydrazide
CID 17141392
1-methyl-3-[(4-phenylmethoxybenzoyl)amino]thiourea
CID 146584158
4-butan-2-yloxy-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17141641
4-[(2R)-butan-2-yl]oxy-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide
CID 40628567
4-nitro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4933344
4-butan-2-yloxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17141739

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yloxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of 4-butan-2-yloxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide (CID 17141775) is 4-butan-2-yloxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 4-butan-2-yloxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 4-butan-2-yloxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide is CCC(C)Oc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of 4-butan-2-yloxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is GDCIWDUSNRMZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-3-18(2)33-23-15-11-20(12-16-23)24(30)27-26(34)29-28-25(31)21-9-13-22(14-10-21)32-17-19-7-5-4-6-8-19/h4-16,18H,3,17H2,1-2H3,(H,28,31)(H2,27,29,30,34).
What are the key properties of 4-butan-2-yloxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide?
4-butan-2-yloxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide has a molecular weight of 477.59 g/mol, XLogP of 4.39, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yloxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 17141775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).