N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide

C27H28N2O4S — CID 17142027

IUPACN-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
SMILESO=C(NC(=S)Nc1cccc(OCC2CCCO2)c1)c1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C27H28N2O4S/c30-26(21-11-13-23(14-12-21)32-17-15-20-6-2-1-3-7-20)29-27(34)28-22-8-4-9-24(18-22)33-19-25-10-5-16-31-25/h1-4,6-9,11-14,18,25H,5,10,15-17,19H2,(H2,28,29,30,34)
InChIKeyNSOMOLBUUOJMFA-UHFFFAOYSA-N
MW476.60 g/mol
LogP4.99
Rot. Bonds9

About N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide

N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide (PubChem CID 17142027) has the molecular formula C27H28N2O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide.

Molecular Properties

Compound NameN-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
PubChem CID17142027
Molecular FormulaC27H28N2O4S
Molecular Weight476.60 g/mol
Exact Mass476.18
IUPAC NameN-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
SMILESO=C(NC(=S)Nc1cccc(OCC2CCCO2)c1)c1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C27H28N2O4S/c30-26(21-11-13-23(14-12-21)32-17-15-20-6-2-1-3-7-20)29-27(34)28-22-8-4-9-24(18-22)33-19-25-10-5-16-31-25/h1-4,6-9,11-14,18,25H,5,10,15-17,19H2,(H2,28,29,30,34)
InChIKeyNSOMOLBUUOJMFA-UHFFFAOYSA-N
XLogP4.99
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17073119
N-[4-(oxolan-2-ylmethoxy)phenyl]-4-(2-phenylethoxy)benzamide
CID 4957999
N-[3-(oxolan-2-ylmethoxy)phenyl]-2-(2-phenylethoxy)benzamide
CID 17141950
N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-phenylbenzamide
CID 4958001
3-(2-ethoxyethoxy)-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 17142058
3-(2-phenoxyethoxy)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142352
3-bromo-4-methoxy-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 17141980
N-(phenylcarbamothioyl)-4-(2-phenylethoxy)benzamide
CID 4956814
N-[3-(oxolan-2-ylmethoxy)phenyl]-3-(2-phenoxyethoxy)benzamide
CID 17141902
N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-2,2-diphenylacetamide
CID 17141971
4-(2-phenoxyethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086224
4-chloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 4958006

Frequently Asked Questions

What is the IUPAC name of N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide?
The IUPAC name of N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide (CID 17142027) is N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide.
What is the SMILES notation for N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide?
The canonical SMILES for N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide is O=C(NC(=S)Nc1cccc(OCC2CCCO2)c1)c1ccc(OCCc2ccccc2)cc1.
What is the InChIKey of N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide?
The InChIKey is NSOMOLBUUOJMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4S/c30-26(21-11-13-23(14-12-21)32-17-15-20-6-2-1-3-7-20)29-27(34)28-22-8-4-9-24(18-22)33-19-25-10-5-16-31-25/h1-4,6-9,11-14,18,25H,5,10,15-17,19H2,(H2,28,29,30,34).
What are the key properties of N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide?
N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide has a molecular weight of 476.60 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17142027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).