3-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-phenylpropanethioamide

C16H20N2OS — CID 64535725

IUPAC3-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-phenylpropanethioamide
SMILESCc1ccc(CN(C)CC(C(N)=S)c2ccccc2)o1
InChIInChI=1S/C16H20N2OS/c1-12-8-9-14(19-12)10-18(2)11-15(16(17)20)13-6-4-3-5-7-13/h3-9,15H,10-11H2,1-2H3,(H2,17,20)
InChIKeyQPAJIIHQDNVRIA-UHFFFAOYSA-N
MW288.42 g/mol
LogP3.09
Rot. Bonds6

About 3-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-phenylpropanethioamide

3-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-phenylpropanethioamide (PubChem CID 64535725) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is 3-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-phenylpropanethioamide.

Molecular Properties

Compound Name3-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-phenylpropanethioamide
PubChem CID64535725
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name3-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-phenylpropanethioamide
SMILESCc1ccc(CN(C)CC(C(N)=S)c2ccccc2)o1
InChIInChI=1S/C16H20N2OS/c1-12-8-9-14(19-12)10-18(2)11-15(16(17)20)13-6-4-3-5-7-13/h3-9,15H,10-11H2,1-2H3,(H2,17,20)
InChIKeyQPAJIIHQDNVRIA-UHFFFAOYSA-N
XLogP3.09
TPSA42.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.09
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

3-[methyl(pyridin-2-ylmethyl)amino]-2-phenylpropanethioamide
CID 64536514
3-[methyl(2,2,2-trifluoroethyl)amino]-2-phenylpropanethioamide
CID 64537730
3-[methyl-[(5-methylfuran-2-yl)methyl]amino]-1-phenylpropan-1-ol
CID 62611936
3-[methyl(propan-2-yl)amino]-2-phenylpropanethioamide
CID 64535916
4-[methyl-[(5-methylfuran-2-yl)methyl]amino]butanethioamide
CID 43526322
2-benzhydryloxy-N-methyl-N-[(5-methylfuran-2-yl)methyl]ethanamine
CID 60501602
(2S)-1-[methyl-[(5-methylfuran-2-yl)methyl]amino]-3-[(R)-(2-methylphenyl)-phenylmethoxy]propan-2-ol
CID 7872448
2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-phenylacetic acid
CID 43526412
4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]benzenecarbothioamide
CID 43526308
(3R)-3-[methyl-[(5-methylfuran-2-yl)methyl]amino]-3-phenylpropan-1-ol
CID 97159613
2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-phenylacetohydrazide
CID 63573476
2-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]aniline
CID 43526030

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-phenylpropanethioamide?
The IUPAC name of 3-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-phenylpropanethioamide (CID 64535725) is 3-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-phenylpropanethioamide.
What is the SMILES notation for 3-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-phenylpropanethioamide?
The canonical SMILES for 3-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-phenylpropanethioamide is Cc1ccc(CN(C)CC(C(N)=S)c2ccccc2)o1.
What is the InChIKey of 3-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-phenylpropanethioamide?
The InChIKey is QPAJIIHQDNVRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-12-8-9-14(19-12)10-18(2)11-15(16(17)20)13-6-4-3-5-7-13/h3-9,15H,10-11H2,1-2H3,(H2,17,20).
What are the key properties of 3-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-phenylpropanethioamide?
3-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-phenylpropanethioamide has a molecular weight of 288.42 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-phenylpropanethioamide is sourced from PubChem (CID 64535725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).