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

C19H24N2O4S — CID 28686777

IUPACN-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-4-methylpentanamide
SMILESCOc1cc(NC(=S)NC(=O)CCC(C)C)ccc1-c1ccc(CO)o1
InChIInChI=1S/C19H24N2O4S/c1-12(2)4-9-18(23)21-19(26)20-13-5-7-15(17(10-13)24-3)16-8-6-14(11-22)25-16/h5-8,10,12,22H,4,9,11H2,1-3H3,(H2,20,21,23,26)
InChIKeyXICJKOKHEULTNJ-UHFFFAOYSA-N
MW376.48 g/mol
LogP3.70
Rot. Bonds7

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

N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-4-methylpentanamide (PubChem CID 28686777) has the molecular formula C19H24N2O4S and a molecular weight of 376.48 g/mol. Its IUPAC name is N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-4-methylpentanamide.

Molecular Properties

Compound NameN-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-4-methylpentanamide
PubChem CID28686777
Molecular FormulaC19H24N2O4S
Molecular Weight376.48 g/mol
Exact Mass376.15
IUPAC NameN-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-4-methylpentanamide
SMILESCOc1cc(NC(=S)NC(=O)CCC(C)C)ccc1-c1ccc(CO)o1
InChIInChI=1S/C19H24N2O4S/c1-12(2)4-9-18(23)21-19(26)20-13-5-7-15(17(10-13)24-3)16-8-6-14(11-22)25-16/h5-8,10,12,22H,4,9,11H2,1-3H3,(H2,20,21,23,26)
InChIKeyXICJKOKHEULTNJ-UHFFFAOYSA-N
XLogP3.70
TPSA83.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 53.70
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
N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-4-methylbenzamide
CID 28686922
N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-2,4-dimethoxybenzamide
CID 17098464
5-chloro-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-2-methoxybenzamide
CID 28687745
2-bromo-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]benzamide
CID 28687069
N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]-2,2-dimethylpropanamide
CID 28666099
N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]-4-methylpentanamide
CID 28665965
N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]-3,5-dimethoxybenzamide
CID 28675012
N-[[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]butanamide
CID 28686707
N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]-2-(4-methoxyphenoxy)acetamide
CID 28676973
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]benzamide
CID 28686845

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-4-methylpentanamide?
The IUPAC name of N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-4-methylpentanamide (CID 28686777) is N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-4-methylpentanamide.
What is the SMILES notation for N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-4-methylpentanamide?
The canonical SMILES for N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-4-methylpentanamide is COc1cc(NC(=S)NC(=O)CCC(C)C)ccc1-c1ccc(CO)o1.
What is the InChIKey of N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-4-methylpentanamide?
The InChIKey is XICJKOKHEULTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4S/c1-12(2)4-9-18(23)21-19(26)20-13-5-7-15(17(10-13)24-3)16-8-6-14(11-22)25-16/h5-8,10,12,22H,4,9,11H2,1-3H3,(H2,20,21,23,26).
What are the key properties of N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-4-methylpentanamide?
N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-4-methylpentanamide has a molecular weight of 376.48 g/mol, XLogP of 3.70, 7 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-methylpentanamide is sourced from PubChem (CID 28686777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).