3-butoxy-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]benzamide

C24H26N2O4S — CID 28687860

IUPAC3-butoxy-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]benzamide
SMILESCCCCOc1cccc(C(=O)NC(=S)Nc2cc(-c3ccc(CO)o3)ccc2C)c1
InChIInChI=1S/C24H26N2O4S/c1-3-4-12-29-19-7-5-6-18(13-19)23(28)26-24(31)25-21-14-17(9-8-16(21)2)22-11-10-20(15-27)30-22/h5-11,13-14,27H,3-4,12,15H2,1-2H3,(H2,25,26,28,31)
InChIKeyZVBIZRXUGDTURW-UHFFFAOYSA-N
MW438.55 g/mol
LogP5.05
Rot. Bonds8

About 3-butoxy-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]benzamide

3-butoxy-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]benzamide (PubChem CID 28687860) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is 3-butoxy-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-butoxy-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]benzamide
PubChem CID28687860
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC Name3-butoxy-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]benzamide
SMILESCCCCOc1cccc(C(=O)NC(=S)Nc2cc(-c3ccc(CO)o3)ccc2C)c1
InChIInChI=1S/C24H26N2O4S/c1-3-4-12-29-19-7-5-6-18(13-19)23(28)26-24(31)25-21-14-17(9-8-16(21)2)22-11-10-20(15-27)30-22/h5-11,13-14,27H,3-4,12,15H2,1-2H3,(H2,25,26,28,31)
InChIKeyZVBIZRXUGDTURW-UHFFFAOYSA-N
XLogP5.05
TPSA83.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 55.05
H-Bond Donors ≤ 53
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

N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]benzamide
CID 28686841
N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 28688510
4-chloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]benzamide
CID 28687208
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3-butoxybenzamide
CID 17334275
3,5-dichloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-4-methoxybenzamide
CID 28688126
3-butoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 4957024
3-butoxy-N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]benzamide
CID 28672317
N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-3-methylbenzamide
CID 28666706
N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 28688538
N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 28688537
N-[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-ethoxybenzamide
CID 28672123
3-butoxy-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17340591

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]benzamide?
The IUPAC name of 3-butoxy-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]benzamide (CID 28687860) is 3-butoxy-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-butoxy-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-butoxy-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]benzamide is CCCCOc1cccc(C(=O)NC(=S)Nc2cc(-c3ccc(CO)o3)ccc2C)c1.
What is the InChIKey of 3-butoxy-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]benzamide?
The InChIKey is ZVBIZRXUGDTURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-3-4-12-29-19-7-5-6-18(13-19)23(28)26-24(31)25-21-14-17(9-8-16(21)2)22-11-10-20(15-27)30-22/h5-11,13-14,27H,3-4,12,15H2,1-2H3,(H2,25,26,28,31).
What are the key properties of 3-butoxy-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]benzamide?
3-butoxy-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]benzamide has a molecular weight of 438.55 g/mol, XLogP of 5.05, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]benzamide is sourced from PubChem (CID 28687860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).