N-(3-methylbutan-2-yl)-5-(phenylsulfanylmethyl)furan-2-carboxamide

C17H21NO2S — CID 43056886

IUPACN-(3-methylbutan-2-yl)-5-(phenylsulfanylmethyl)furan-2-carboxamide
SMILESCC(C)C(C)NC(=O)c1ccc(CSc2ccccc2)o1
InChIInChI=1S/C17H21NO2S/c1-12(2)13(3)18-17(19)16-10-9-14(20-16)11-21-15-7-5-4-6-8-15/h4-10,12-13H,11H2,1-3H3,(H,18,19)
InChIKeyTZMMCKLGZINXNH-UHFFFAOYSA-N
MW303.43 g/mol
LogP4.35
Rot. Bonds6

About N-(3-methylbutan-2-yl)-5-(phenylsulfanylmethyl)furan-2-carboxamide

N-(3-methylbutan-2-yl)-5-(phenylsulfanylmethyl)furan-2-carboxamide (PubChem CID 43056886) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is N-(3-methylbutan-2-yl)-5-(phenylsulfanylmethyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutan-2-yl)-5-(phenylsulfanylmethyl)furan-2-carboxamide
PubChem CID43056886
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC NameN-(3-methylbutan-2-yl)-5-(phenylsulfanylmethyl)furan-2-carboxamide
SMILESCC(C)C(C)NC(=O)c1ccc(CSc2ccccc2)o1
InChIInChI=1S/C17H21NO2S/c1-12(2)13(3)18-17(19)16-10-9-14(20-16)11-21-15-7-5-4-6-8-15/h4-10,12-13H,11H2,1-3H3,(H,18,19)
InChIKeyTZMMCKLGZINXNH-UHFFFAOYSA-N
XLogP4.35
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(phenylsulfanylmethyl)furan-2-carboxamide
CID 82041274
N-[(2R)-3-methylbutan-2-yl]-5-[(2-oxo-1-pyridinyl)methyl]furan-2-carboxamide
CID 30597946
N-[(2S)-3-methylbutan-2-yl]-5-[(2-oxo-1-pyridinyl)methyl]furan-2-carboxamide
CID 30597949
(2R)-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]-2-phenylacetic acid
CID 61145316
benzyl-[(4-methoxyphenyl)methyl]-[[5-[[(2S)-3-methylbutan-2-yl]carbamoyl]furan-2-yl]methyl]azanium
CID 7417814
5-[(4-propan-2-ylphenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 22680377
N-(4-hydroxy-3-methylbutan-2-yl)-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 113339313
N-[(1R)-2-hydroxy-1-phenylethyl]-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 103944448
5-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-[(2S)-3-methylbutan-2-yl]furan-2-carboxamide
CID 7417815
N-[(2R)-3-methylbutan-2-yl]-2-phenylsulfanylacetamide
CID 94223671
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-(phenylsulfanylmethyl)furan-2-carboxamide
CID 2973100
[4-[[5-(phenylsulfanylmethyl)furan-2-carbonyl]amino]phenyl] thiocyanate
CID 2985076

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutan-2-yl)-5-(phenylsulfanylmethyl)furan-2-carboxamide?
The IUPAC name of N-(3-methylbutan-2-yl)-5-(phenylsulfanylmethyl)furan-2-carboxamide (CID 43056886) is N-(3-methylbutan-2-yl)-5-(phenylsulfanylmethyl)furan-2-carboxamide.
What is the SMILES notation for N-(3-methylbutan-2-yl)-5-(phenylsulfanylmethyl)furan-2-carboxamide?
The canonical SMILES for N-(3-methylbutan-2-yl)-5-(phenylsulfanylmethyl)furan-2-carboxamide is CC(C)C(C)NC(=O)c1ccc(CSc2ccccc2)o1.
What is the InChIKey of N-(3-methylbutan-2-yl)-5-(phenylsulfanylmethyl)furan-2-carboxamide?
The InChIKey is TZMMCKLGZINXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-12(2)13(3)18-17(19)16-10-9-14(20-16)11-21-15-7-5-4-6-8-15/h4-10,12-13H,11H2,1-3H3,(H,18,19).
What are the key properties of N-(3-methylbutan-2-yl)-5-(phenylsulfanylmethyl)furan-2-carboxamide?
N-(3-methylbutan-2-yl)-5-(phenylsulfanylmethyl)furan-2-carboxamide has a molecular weight of 303.43 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutan-2-yl)-5-(phenylsulfanylmethyl)furan-2-carboxamide is sourced from PubChem (CID 43056886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).