N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-4-phenylbenzamide

C26H22N2O4S — CID 28687434

IUPACN-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-4-phenylbenzamide
SMILESCOc1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1-c1ccc(CO)o1
InChIInChI=1S/C26H22N2O4S/c1-31-23-13-11-20(15-22(23)24-14-12-21(16-29)32-24)27-26(33)28-25(30)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-15,29H,16H2,1H3,(H2,27,28,30,33)
InChIKeyFPZFAATXKZIMPC-UHFFFAOYSA-N
MW458.54 g/mol
LogP5.24
Rot. Bonds6

About N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-4-phenylbenzamide

N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-4-phenylbenzamide (PubChem CID 28687434) has the molecular formula C26H22N2O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-4-phenylbenzamide
PubChem CID28687434
Molecular FormulaC26H22N2O4S
Molecular Weight458.54 g/mol
Exact Mass458.13
IUPAC NameN-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-4-phenylbenzamide
SMILESCOc1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1-c1ccc(CO)o1
InChIInChI=1S/C26H22N2O4S/c1-31-23-13-11-20(15-22(23)24-14-12-21(16-29)32-24)27-26(33)28-25(30)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-15,29H,16H2,1H3,(H2,27,28,30,33)
InChIKeyFPZFAATXKZIMPC-UHFFFAOYSA-N
XLogP5.24
TPSA83.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]benzamide
CID 28686845
4-bromo-N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]benzamide
CID 28687236
3-bromo-N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]benzamide
CID 28687116
N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-4-methylbenzamide
CID 28686922
N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 28687667
N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]naphthalene-1-carboxamide
CID 28687458
(E)-N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 28688714
N-[[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 28688490
N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 28688517
3-chloro-4-ethoxy-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]benzamide
CID 28688107
2-bromo-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]benzamide
CID 28687069
4-tert-butyl-N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide
CID 3960819

Frequently Asked Questions

What is the IUPAC name of N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-4-phenylbenzamide?
The IUPAC name of N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-4-phenylbenzamide (CID 28687434) is N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-4-phenylbenzamide.
What is the SMILES notation for N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-4-phenylbenzamide?
The canonical SMILES for N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-4-phenylbenzamide is COc1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1-c1ccc(CO)o1.
What is the InChIKey of N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-4-phenylbenzamide?
The InChIKey is FPZFAATXKZIMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4S/c1-31-23-13-11-20(15-22(23)24-14-12-21(16-29)32-24)27-26(33)28-25(30)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-15,29H,16H2,1H3,(H2,27,28,30,33).
What are the key properties of N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-4-phenylbenzamide?
N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-4-phenylbenzamide has a molecular weight of 458.54 g/mol, XLogP of 5.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-4-phenylbenzamide is sourced from PubChem (CID 28687434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).