N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-2,2-diphenylacetamide

C26H26N2O3S — CID 17141971

IUPACN-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-2,2-diphenylacetamide
SMILESO=C(NC(=S)Nc1cccc(OCC2CCCO2)c1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26N2O3S/c29-25(24(19-9-3-1-4-10-19)20-11-5-2-6-12-20)28-26(32)27-21-13-7-14-22(17-21)31-18-23-15-8-16-30-23/h1-7,9-14,17,23-24H,8,15-16,18H2,(H2,27,28,29,32)
InChIKeyDIFQQOPYPQWVJC-UHFFFAOYSA-N
MW446.57 g/mol
LogP4.89
Rot. Bonds7

About N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-2,2-diphenylacetamide

N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-2,2-diphenylacetamide (PubChem CID 17141971) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-2,2-diphenylacetamide
PubChem CID17141971
Molecular FormulaC26H26N2O3S
Molecular Weight446.57 g/mol
Exact Mass446.17
IUPAC NameN-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-2,2-diphenylacetamide
SMILESO=C(NC(=S)Nc1cccc(OCC2CCCO2)c1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26N2O3S/c29-25(24(19-9-3-1-4-10-19)20-11-5-2-6-12-20)28-26(32)27-21-13-7-14-22(17-21)31-18-23-15-8-16-30-23/h1-7,9-14,17,23-24H,8,15-16,18H2,(H2,27,28,29,32)
InChIKeyDIFQQOPYPQWVJC-UHFFFAOYSA-N
XLogP4.89
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-oxo-4-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]butanoate
CID 17142000
N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17142027
N-[3-(oxolan-2-ylmethoxy)phenyl]-3-(2-phenoxyethoxy)benzamide
CID 17141902
ethyl (E)-4-oxo-4-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]but-2-enoate
CID 17142002
3-bromo-4-methoxy-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 17141980
3-(2-ethoxyethoxy)-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 17142058
2-amino-N-[3-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 119284095
2-bromo-N-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]benzamide
CID 41444704
2-fluoro-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 17141893
3-acetamido-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 46802911
1-cyclopropyl-3-[3-(oxolan-2-ylmethoxy)phenyl]urea
CID 47162446
1-(3-chlorophenyl)-3-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]urea
CID 41445181

Frequently Asked Questions

What is the IUPAC name of N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-2,2-diphenylacetamide?
The IUPAC name of N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-2,2-diphenylacetamide (CID 17141971) is N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-2,2-diphenylacetamide.
What is the SMILES notation for N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-2,2-diphenylacetamide?
The canonical SMILES for N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-2,2-diphenylacetamide is O=C(NC(=S)Nc1cccc(OCC2CCCO2)c1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-2,2-diphenylacetamide?
The InChIKey is DIFQQOPYPQWVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3S/c29-25(24(19-9-3-1-4-10-19)20-11-5-2-6-12-20)28-26(32)27-21-13-7-14-22(17-21)31-18-23-15-8-16-30-23/h1-7,9-14,17,23-24H,8,15-16,18H2,(H2,27,28,29,32).
What are the key properties of N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-2,2-diphenylacetamide?
N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-2,2-diphenylacetamide has a molecular weight of 446.57 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-2,2-diphenylacetamide is sourced from PubChem (CID 17141971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).