N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-(methylsulfanylmethyl)furan-2-carboxamide

C12H19NO3S2 — CID 103800603

IUPACN-[2-(3-hydroxypropylsulfanyl)ethyl]-5-(methylsulfanylmethyl)furan-2-carboxamide
SMILESCSCc1ccc(C(=O)NCCSCCCO)o1
InChIInChI=1S/C12H19NO3S2/c1-17-9-10-3-4-11(16-10)12(15)13-5-8-18-7-2-6-14/h3-4,14H,2,5-9H2,1H3,(H,13,15)
InChIKeyPQNDBJGZNMANDU-UHFFFAOYSA-N
MW289.42 g/mol
LogP1.99
Rot. Bonds9

About N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-(methylsulfanylmethyl)furan-2-carboxamide

N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-(methylsulfanylmethyl)furan-2-carboxamide (PubChem CID 103800603) has the molecular formula C12H19NO3S2 and a molecular weight of 289.42 g/mol. Its IUPAC name is N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-(methylsulfanylmethyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-hydroxypropylsulfanyl)ethyl]-5-(methylsulfanylmethyl)furan-2-carboxamide
PubChem CID103800603
Molecular FormulaC12H19NO3S2
Molecular Weight289.42 g/mol
Exact Mass289.08
IUPAC NameN-[2-(3-hydroxypropylsulfanyl)ethyl]-5-(methylsulfanylmethyl)furan-2-carboxamide
SMILESCSCc1ccc(C(=O)NCCSCCCO)o1
InChIInChI=1S/C12H19NO3S2/c1-17-9-10-3-4-11(16-10)12(15)13-5-8-18-7-2-6-14/h3-4,14H,2,5-9H2,1H3,(H,13,15)
InChIKeyPQNDBJGZNMANDU-UHFFFAOYSA-N
XLogP1.99
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(5-methylfuran-2-yl)ethyl]-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 90652745
methyl 6-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]hexanoate
CID 43404526
N-methyl-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 60637044
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 113435006
4,4-dimethyl-6-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]hexanoic acid
CID 65283970
N-[3-(1H-imidazol-2-yl)propyl]-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 91796962
5-(methylsulfanylmethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]furan-2-carboxamide
CID 64548096
N-[3-(5-cyclopropylpyrazol-1-yl)propyl]-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 118782202
N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-(methoxymethyl)benzamide
CID 103767369
methyl 2-hydroxy-3-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]propanoate
CID 103958190
2-(4-aminophenyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide
CID 106308475
N-(1-hydroxy-3-methylbutan-2-yl)-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 79253016

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-(methylsulfanylmethyl)furan-2-carboxamide?
The IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-(methylsulfanylmethyl)furan-2-carboxamide (CID 103800603) is N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-(methylsulfanylmethyl)furan-2-carboxamide.
What is the SMILES notation for N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-(methylsulfanylmethyl)furan-2-carboxamide?
The canonical SMILES for N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-(methylsulfanylmethyl)furan-2-carboxamide is CSCc1ccc(C(=O)NCCSCCCO)o1.
What is the InChIKey of N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-(methylsulfanylmethyl)furan-2-carboxamide?
The InChIKey is PQNDBJGZNMANDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S2/c1-17-9-10-3-4-11(16-10)12(15)13-5-8-18-7-2-6-14/h3-4,14H,2,5-9H2,1H3,(H,13,15).
What are the key properties of N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-(methylsulfanylmethyl)furan-2-carboxamide?
N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-(methylsulfanylmethyl)furan-2-carboxamide has a molecular weight of 289.42 g/mol, XLogP of 1.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-(methylsulfanylmethyl)furan-2-carboxamide is sourced from PubChem (CID 103800603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).