N-[3-(furan-2-ylmethoxy)propyl]-5,5-dimethylthian-3-amine

C15H25NO2S — CID 79956139

IUPACN-[3-(furan-2-ylmethoxy)propyl]-5,5-dimethylthian-3-amine
SMILESCC1(C)CSCC(NCCCOCc2ccco2)C1
InChIInChI=1S/C15H25NO2S/c1-15(2)9-13(11-19-12-15)16-6-4-7-17-10-14-5-3-8-18-14/h3,5,8,13,16H,4,6-7,9-12H2,1-2H3
InChIKeyJBHYLFRTWWGIFU-UHFFFAOYSA-N
MW283.44 g/mol
LogP3.31
Rot. Bonds7

About N-[3-(furan-2-ylmethoxy)propyl]-5,5-dimethylthian-3-amine

N-[3-(furan-2-ylmethoxy)propyl]-5,5-dimethylthian-3-amine (PubChem CID 79956139) has the molecular formula C15H25NO2S and a molecular weight of 283.44 g/mol. Its IUPAC name is N-[3-(furan-2-ylmethoxy)propyl]-5,5-dimethylthian-3-amine.

Molecular Properties

Compound NameN-[3-(furan-2-ylmethoxy)propyl]-5,5-dimethylthian-3-amine
PubChem CID79956139
Molecular FormulaC15H25NO2S
Molecular Weight283.44 g/mol
Exact Mass283.16
IUPAC NameN-[3-(furan-2-ylmethoxy)propyl]-5,5-dimethylthian-3-amine
SMILESCC1(C)CSCC(NCCCOCc2ccco2)C1
InChIInChI=1S/C15H25NO2S/c1-15(2)9-13(11-19-12-15)16-6-4-7-17-10-14-5-3-8-18-14/h3,5,8,13,16H,4,6-7,9-12H2,1-2H3
InChIKeyJBHYLFRTWWGIFU-UHFFFAOYSA-N
XLogP3.31
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(furan-2-ylmethoxy)propyl]-1-methylpiperidin-4-amine
CID 28681139
N-[3-(furan-2-ylmethoxy)propyl]-4-(trifluoromethyl)cyclohexan-1-amine
CID 64753620
N-[3-(furan-2-ylmethoxy)propyl]-2-methylthiolan-3-amine
CID 102671412
N-[3-(furan-2-ylmethoxy)propyl]-4-propylcycloheptan-1-amine
CID 65087332
N-[3-(furan-2-ylmethoxy)propyl]-6-methyl-2,3-dihydro-1H-inden-1-amine
CID 81296847
3-(furan-2-ylmethoxy)-N-[1-(1-methylcyclopropyl)ethyl]propan-1-amine
CID 43363264
N-[2-(furan-2-ylmethoxy)ethyl]-3-methylcyclohexan-1-amine
CID 62565180
N-[3-(furan-2-ylmethoxy)propyl]bicyclo[2.2.1]heptan-2-amine
CID 61308016
N-(cyclopentylmethyl)-3-(furan-2-ylmethoxy)propan-1-amine
CID 62071034
3-ethoxy-N-[2-(furan-2-ylmethoxy)ethyl]propan-1-amine
CID 62565573
5-chloro-N-[3-(furan-2-ylmethoxy)propyl]-2,3-dihydro-1H-inden-1-amine
CID 81296849
N-[3-(furan-2-ylmethoxy)propyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43096825

Frequently Asked Questions

What is the IUPAC name of N-[3-(furan-2-ylmethoxy)propyl]-5,5-dimethylthian-3-amine?
The IUPAC name of N-[3-(furan-2-ylmethoxy)propyl]-5,5-dimethylthian-3-amine (CID 79956139) is N-[3-(furan-2-ylmethoxy)propyl]-5,5-dimethylthian-3-amine.
What is the SMILES notation for N-[3-(furan-2-ylmethoxy)propyl]-5,5-dimethylthian-3-amine?
The canonical SMILES for N-[3-(furan-2-ylmethoxy)propyl]-5,5-dimethylthian-3-amine is CC1(C)CSCC(NCCCOCc2ccco2)C1.
What is the InChIKey of N-[3-(furan-2-ylmethoxy)propyl]-5,5-dimethylthian-3-amine?
The InChIKey is JBHYLFRTWWGIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2S/c1-15(2)9-13(11-19-12-15)16-6-4-7-17-10-14-5-3-8-18-14/h3,5,8,13,16H,4,6-7,9-12H2,1-2H3.
What are the key properties of N-[3-(furan-2-ylmethoxy)propyl]-5,5-dimethylthian-3-amine?
N-[3-(furan-2-ylmethoxy)propyl]-5,5-dimethylthian-3-amine has a molecular weight of 283.44 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(furan-2-ylmethoxy)propyl]-5,5-dimethylthian-3-amine is sourced from PubChem (CID 79956139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).