3-methyl-N-[3-(2-methylpropylsulfanyl)propyl]furan-2-carboxamide

C13H21NO2S — CID 75390120

IUPAC3-methyl-N-[3-(2-methylpropylsulfanyl)propyl]furan-2-carboxamide
SMILESCc1ccoc1C(=O)NCCCSCC(C)C
InChIInChI=1S/C13H21NO2S/c1-10(2)9-17-8-4-6-14-13(15)12-11(3)5-7-16-12/h5,7,10H,4,6,8-9H2,1-3H3,(H,14,15)
InChIKeyOJMBWQHOZHMRPX-UHFFFAOYSA-N
MW255.38 g/mol
LogP3.10
Rot. Bonds7

About 3-methyl-N-[3-(2-methylpropylsulfanyl)propyl]furan-2-carboxamide

3-methyl-N-[3-(2-methylpropylsulfanyl)propyl]furan-2-carboxamide (PubChem CID 75390120) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 3-methyl-N-[3-(2-methylpropylsulfanyl)propyl]furan-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[3-(2-methylpropylsulfanyl)propyl]furan-2-carboxamide
PubChem CID75390120
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name3-methyl-N-[3-(2-methylpropylsulfanyl)propyl]furan-2-carboxamide
SMILESCc1ccoc1C(=O)NCCCSCC(C)C
InChIInChI=1S/C13H21NO2S/c1-10(2)9-17-8-4-6-14-13(15)12-11(3)5-7-16-12/h5,7,10H,4,6,8-9H2,1-3H3,(H,14,15)
InChIKeyOJMBWQHOZHMRPX-UHFFFAOYSA-N
XLogP3.10
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(3-amino-2-methylbutanoyl)amino]propyl]-3-methylfuran-2-carboxamide
CID 120501390
N-[3-[(3-amino-2-methylbutanoyl)amino]propyl]-3-methylfuran-2-carboxamide;hydrochloride
CID 120501389
N-(4-bromobutyl)-3-methylfuran-2-carboxamide
CID 106845761
N-(4-aminobutyl)-3-methylfuran-2-carboxamide
CID 60895762
N-[2-(2-hydroxypropylamino)ethyl]-3-methylfuran-2-carboxamide
CID 104593838
N-[3-[(2-amino-2-methylpropanoyl)amino]propyl]-3-methylfuran-2-carboxamide;hydrochloride
CID 119331995
5-[3-(2-methylpropylsulfanyl)propylcarbamoyl]furan-3-carboxylic acid
CID 120551654
N-(1-hydroxy-4-methylpentan-2-yl)-3-methylfuran-2-carboxamide
CID 61247341
N-[3-(2-bromoethoxy)propyl]-3-methylfuran-2-carboxamide
CID 106307161
3-methyl-N-[3-[(N'-methylcarbamimidoyl)amino]propyl]furan-2-carboxamide;hydroiodide
CID 111439289
3-methyl-N-[2-methyl-3-(methylamino)propyl]furan-2-carboxamide
CID 81479014
3-methyl-N-[2-(propylamino)ethyl]furan-2-carboxamide
CID 62659000

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-(2-methylpropylsulfanyl)propyl]furan-2-carboxamide?
The IUPAC name of 3-methyl-N-[3-(2-methylpropylsulfanyl)propyl]furan-2-carboxamide (CID 75390120) is 3-methyl-N-[3-(2-methylpropylsulfanyl)propyl]furan-2-carboxamide.
What is the SMILES notation for 3-methyl-N-[3-(2-methylpropylsulfanyl)propyl]furan-2-carboxamide?
The canonical SMILES for 3-methyl-N-[3-(2-methylpropylsulfanyl)propyl]furan-2-carboxamide is Cc1ccoc1C(=O)NCCCSCC(C)C.
What is the InChIKey of 3-methyl-N-[3-(2-methylpropylsulfanyl)propyl]furan-2-carboxamide?
The InChIKey is OJMBWQHOZHMRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-10(2)9-17-8-4-6-14-13(15)12-11(3)5-7-16-12/h5,7,10H,4,6,8-9H2,1-3H3,(H,14,15).
What are the key properties of 3-methyl-N-[3-(2-methylpropylsulfanyl)propyl]furan-2-carboxamide?
3-methyl-N-[3-(2-methylpropylsulfanyl)propyl]furan-2-carboxamide has a molecular weight of 255.38 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-(2-methylpropylsulfanyl)propyl]furan-2-carboxamide is sourced from PubChem (CID 75390120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).