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

C21H20N2O4S — CID 28686922

IUPACN-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-4-methylbenzamide
SMILESCOc1cc(NC(=S)NC(=O)c2ccc(C)cc2)ccc1-c1ccc(CO)o1
InChIInChI=1S/C21H20N2O4S/c1-13-3-5-14(6-4-13)20(25)23-21(28)22-15-7-9-17(19(11-15)26-2)18-10-8-16(12-24)27-18/h3-11,24H,12H2,1-2H3,(H2,22,23,25,28)
InChIKeyBVFRNOZXIDIWMY-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.88
Rot. Bonds5

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

N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-4-methylbenzamide (PubChem CID 28686922) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-4-methylbenzamide
PubChem CID28686922
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC NameN-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-4-methylbenzamide
SMILESCOc1cc(NC(=S)NC(=O)c2ccc(C)cc2)ccc1-c1ccc(CO)o1
InChIInChI=1S/C21H20N2O4S/c1-13-3-5-14(6-4-13)20(25)23-21(28)22-15-7-9-17(19(11-15)26-2)18-10-8-16(12-24)27-18/h3-11,24H,12H2,1-2H3,(H2,22,23,25,28)
InChIKeyBVFRNOZXIDIWMY-UHFFFAOYSA-N
XLogP3.88
TPSA83.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.88
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-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 28688517
5-chloro-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-2-methoxybenzamide
CID 28687745
3-chloro-4-ethoxy-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]benzamide
CID 28688107
N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-4-phenylbenzamide
CID 28687434
4-bromo-N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]benzamide
CID 28687236
N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]benzamide
CID 28686845
N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-2,4-dimethoxybenzamide
CID 17098464
2-bromo-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]benzamide
CID 28687069
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]-4-methylpentanamide
CID 28686777
4-chloro-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]carbamothioyl]benzamide
CID 28687213
N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]-3,5-dimethoxybenzamide
CID 28675012

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-4-methylbenzamide?
The IUPAC name of N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-4-methylbenzamide (CID 28686922) is N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-4-methylbenzamide.
What is the SMILES notation for N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-4-methylbenzamide?
The canonical SMILES for N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-4-methylbenzamide is COc1cc(NC(=S)NC(=O)c2ccc(C)cc2)ccc1-c1ccc(CO)o1.
What is the InChIKey of N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-4-methylbenzamide?
The InChIKey is BVFRNOZXIDIWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-13-3-5-14(6-4-13)20(25)23-21(28)22-15-7-9-17(19(11-15)26-2)18-10-8-16(12-24)27-18/h3-11,24H,12H2,1-2H3,(H2,22,23,25,28).
What are the key properties of N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-4-methylbenzamide?
N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-4-methylbenzamide has a molecular weight of 396.47 g/mol, XLogP of 3.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-4-methylbenzamide is sourced from PubChem (CID 28686922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).