N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-phenylbenzamide

C25H24N2O3S — CID 4958001

IUPACN-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-phenylbenzamide
SMILESO=C(NC(=S)Nc1ccc(OCC2CCCO2)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H24N2O3S/c28-24(20-10-8-19(9-11-20)18-5-2-1-3-6-18)27-25(31)26-21-12-14-22(15-13-21)30-17-23-7-4-16-29-23/h1-3,5-6,8-15,23H,4,7,16-17H2,(H2,26,27,28,31)
InChIKeyWOGNTBGRSOHZPN-UHFFFAOYSA-N
MW432.55 g/mol
LogP5.04
Rot. Bonds6

About N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-phenylbenzamide

N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-phenylbenzamide (PubChem CID 4958001) has the molecular formula C25H24N2O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-phenylbenzamide
PubChem CID4958001
Molecular FormulaC25H24N2O3S
Molecular Weight432.55 g/mol
Exact Mass432.15
IUPAC NameN-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-phenylbenzamide
SMILESO=C(NC(=S)Nc1ccc(OCC2CCCO2)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H24N2O3S/c28-24(20-10-8-19(9-11-20)18-5-2-1-3-6-18)27-25(31)26-21-12-14-22(15-13-21)30-17-23-7-4-16-29-23/h1-3,5-6,8-15,23H,4,7,16-17H2,(H2,26,27,28,31)
InChIKeyWOGNTBGRSOHZPN-UHFFFAOYSA-N
XLogP5.04
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 55.04
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

N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-4-phenylbenzamide
CID 9294955
4-chloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 4958006
methyl 4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178607
N'-[4-(oxolan-2-ylmethoxy)benzoyl]-4-phenylbenzohydrazide
CID 17222468
4-butan-2-yloxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 17141640
3-bromo-4-methyl-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 4958031
3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 4958021
N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]cyclopropanecarboxamide
CID 4958027
N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17142027
2-ethoxy-N-[[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]benzamide
CID 8544151
3,5-dinitro-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 4958009
3-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17073119

Frequently Asked Questions

What is the IUPAC name of N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-phenylbenzamide?
The IUPAC name of N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-phenylbenzamide (CID 4958001) is N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-phenylbenzamide.
What is the SMILES notation for N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-phenylbenzamide?
The canonical SMILES for N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-phenylbenzamide is O=C(NC(=S)Nc1ccc(OCC2CCCO2)cc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-phenylbenzamide?
The InChIKey is WOGNTBGRSOHZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3S/c28-24(20-10-8-19(9-11-20)18-5-2-1-3-6-18)27-25(31)26-21-12-14-22(15-13-21)30-17-23-7-4-16-29-23/h1-3,5-6,8-15,23H,4,7,16-17H2,(H2,26,27,28,31).
What are the key properties of N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-phenylbenzamide?
N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-phenylbenzamide has a molecular weight of 432.55 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-phenylbenzamide is sourced from PubChem (CID 4958001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).