N-(3-methylbutyl)-5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide

C19H25NO2S — CID 4207388

IUPACN-(3-methylbutyl)-5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide
SMILESCc1ccc(CSCc2ccc(C(=O)NCCC(C)C)o2)cc1
InChIInChI=1S/C19H25NO2S/c1-14(2)10-11-20-19(21)18-9-8-17(22-18)13-23-12-16-6-4-15(3)5-7-16/h4-9,14H,10-13H2,1-3H3,(H,20,21)
InChIKeyIDTUBQFGQPRCGG-UHFFFAOYSA-N
MW331.48 g/mol
LogP4.80
Rot. Bonds8

About N-(3-methylbutyl)-5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide

N-(3-methylbutyl)-5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide (PubChem CID 4207388) has the molecular formula C19H25NO2S and a molecular weight of 331.48 g/mol. Its IUPAC name is N-(3-methylbutyl)-5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide
PubChem CID4207388
Molecular FormulaC19H25NO2S
Molecular Weight331.48 g/mol
Exact Mass331.16
IUPAC NameN-(3-methylbutyl)-5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide
SMILESCc1ccc(CSCc2ccc(C(=O)NCCC(C)C)o2)cc1
InChIInChI=1S/C19H25NO2S/c1-14(2)10-11-20-19(21)18-9-8-17(22-18)13-23-12-16-6-4-15(3)5-7-16/h4-9,14H,10-13H2,1-3H3,(H,20,21)
InChIKeyIDTUBQFGQPRCGG-UHFFFAOYSA-N
XLogP4.80
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide?
The IUPAC name of N-(3-methylbutyl)-5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide (CID 4207388) is N-(3-methylbutyl)-5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide.
What is the SMILES notation for N-(3-methylbutyl)-5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide?
The canonical SMILES for N-(3-methylbutyl)-5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide is Cc1ccc(CSCc2ccc(C(=O)NCCC(C)C)o2)cc1.
What is the InChIKey of N-(3-methylbutyl)-5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide?
The InChIKey is IDTUBQFGQPRCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2S/c1-14(2)10-11-20-19(21)18-9-8-17(22-18)13-23-12-16-6-4-15(3)5-7-16/h4-9,14H,10-13H2,1-3H3,(H,20,21).
What are the key properties of N-(3-methylbutyl)-5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide?
N-(3-methylbutyl)-5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide has a molecular weight of 331.48 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide is sourced from PubChem (CID 4207388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).