4-butan-2-yloxy-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide

C26H28N2O4S — CID 17141641

IUPAC4-butan-2-yloxy-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
SMILESCCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(OCCOc3ccccc3)cc2)cc1
InChIInChI=1S/C26H28N2O4S/c1-3-19(2)32-24-13-9-20(10-14-24)25(29)28-26(33)27-21-11-15-23(16-12-21)31-18-17-30-22-7-5-4-6-8-22/h4-16,19H,3,17-18H2,1-2H3,(H2,27,28,29,33)
InChIKeyZSSOCDKDFBTQMF-UHFFFAOYSA-N
MW464.59 g/mol
LogP5.45
Rot. Bonds10

About 4-butan-2-yloxy-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide

4-butan-2-yloxy-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide (PubChem CID 17141641) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is 4-butan-2-yloxy-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-butan-2-yloxy-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
PubChem CID17141641
Molecular FormulaC26H28N2O4S
Molecular Weight464.59 g/mol
Exact Mass464.18
IUPAC Name4-butan-2-yloxy-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
SMILESCCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(OCCOc3ccccc3)cc2)cc1
InChIInChI=1S/C26H28N2O4S/c1-3-19(2)32-24-13-9-20(10-14-24)25(29)28-26(33)27-21-11-15-23(16-12-21)31-18-17-30-22-7-5-4-6-8-22/h4-16,19H,3,17-18H2,1-2H3,(H2,27,28,29,33)
InChIKeyZSSOCDKDFBTQMF-UHFFFAOYSA-N
XLogP5.45
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-butan-2-yloxy-N-[(4-ethoxyphenyl)carbamothioyl]benzamide
CID 17141486
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17160769
4-butan-2-yloxy-N-[(4-phenyldiazenylphenyl)carbamothioyl]benzamide
CID 17141680
4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17218520
3-butan-2-yloxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 17150127
N-[4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide
CID 17251830
4-(2-ethoxyethoxy)-N-(phenylcarbamothioyl)benzamide
CID 17112844
3-butan-2-yloxy-N-[(4-heptoxyphenyl)carbamothioyl]benzamide
CID 17150128
4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethyl-N-phenylbenzamide
CID 17229977
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 17160781
N-[(4-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952309
N-[(4-iodophenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4952972

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yloxy-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-butan-2-yloxy-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide (CID 17141641) is 4-butan-2-yloxy-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-butan-2-yloxy-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-butan-2-yloxy-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide is CCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(OCCOc3ccccc3)cc2)cc1.
What is the InChIKey of 4-butan-2-yloxy-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide?
The InChIKey is ZSSOCDKDFBTQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4S/c1-3-19(2)32-24-13-9-20(10-14-24)25(29)28-26(33)27-21-11-15-23(16-12-21)31-18-17-30-22-7-5-4-6-8-22/h4-16,19H,3,17-18H2,1-2H3,(H2,27,28,29,33).
What are the key properties of 4-butan-2-yloxy-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide?
4-butan-2-yloxy-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide has a molecular weight of 464.59 g/mol, XLogP of 5.45, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yloxy-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17141641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).