4-[methyl-[(5-methylfuran-2-yl)methyl]amino]butanethioamide

C11H18N2OS — CID 43526322

IUPAC4-[methyl-[(5-methylfuran-2-yl)methyl]amino]butanethioamide
SMILESCc1ccc(CN(C)CCCC(N)=S)o1
InChIInChI=1S/C11H18N2OS/c1-9-5-6-10(14-9)8-13(2)7-3-4-11(12)15/h5-6H,3-4,7-8H2,1-2H3,(H2,12,15)
InChIKeyHHLPIGZKYCFFBU-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.09
Rot. Bonds6

About 4-[methyl-[(5-methylfuran-2-yl)methyl]amino]butanethioamide

4-[methyl-[(5-methylfuran-2-yl)methyl]amino]butanethioamide (PubChem CID 43526322) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 4-[methyl-[(5-methylfuran-2-yl)methyl]amino]butanethioamide.

Molecular Properties

Compound Name4-[methyl-[(5-methylfuran-2-yl)methyl]amino]butanethioamide
PubChem CID43526322
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name4-[methyl-[(5-methylfuran-2-yl)methyl]amino]butanethioamide
SMILESCc1ccc(CN(C)CCCC(N)=S)o1
InChIInChI=1S/C11H18N2OS/c1-9-5-6-10(14-9)8-13(2)7-3-4-11(12)15/h5-6H,3-4,7-8H2,1-2H3,(H2,12,15)
InChIKeyHHLPIGZKYCFFBU-UHFFFAOYSA-N
XLogP2.09
TPSA42.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]benzenecarbothioamide
CID 43526308
1-N-methyl-1-N-[(5-methylfuran-2-yl)methyl]hexane-1,5-diamine
CID 82854049
4-carbamothioyl-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 43519484
N,N'-dimethyl-N'-[(5-methylfuran-2-yl)methyl]ethane-1,2-diamine
CID 43526366
2-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]ethoxy]benzenecarbothioamide
CID 43526313
4-[(4-methoxyphenyl)methyl-methylamino]butanethioamide
CID 61420617
3-azido-N-methyl-N-[(5-methylfuran-2-yl)methyl]propan-1-amine
CID 61396861
3-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-phenylpropanethioamide
CID 64535725
3-(4-chlorophenoxy)-N-methyl-N-[(5-methylfuran-2-yl)methyl]propan-1-amine
CID 167812715
2-methyl-1-[methyl-[(5-methylfuran-2-yl)methyl]amino]propan-2-ol
CID 60886966
N-(2-aminoethyl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]acetamide
CID 61208466
N',N'-dimethyl-N-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]ethyl]propane-1,3-diamine
CID 62559645

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[(5-methylfuran-2-yl)methyl]amino]butanethioamide?
The IUPAC name of 4-[methyl-[(5-methylfuran-2-yl)methyl]amino]butanethioamide (CID 43526322) is 4-[methyl-[(5-methylfuran-2-yl)methyl]amino]butanethioamide.
What is the SMILES notation for 4-[methyl-[(5-methylfuran-2-yl)methyl]amino]butanethioamide?
The canonical SMILES for 4-[methyl-[(5-methylfuran-2-yl)methyl]amino]butanethioamide is Cc1ccc(CN(C)CCCC(N)=S)o1.
What is the InChIKey of 4-[methyl-[(5-methylfuran-2-yl)methyl]amino]butanethioamide?
The InChIKey is HHLPIGZKYCFFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-9-5-6-10(14-9)8-13(2)7-3-4-11(12)15/h5-6H,3-4,7-8H2,1-2H3,(H2,12,15).
What are the key properties of 4-[methyl-[(5-methylfuran-2-yl)methyl]amino]butanethioamide?
4-[methyl-[(5-methylfuran-2-yl)methyl]amino]butanethioamide has a molecular weight of 226.34 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(5-methylfuran-2-yl)methyl]amino]butanethioamide is sourced from PubChem (CID 43526322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).