2-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]ethoxy]benzenecarbothioamide

C16H20N2O2S — CID 43526313

IUPAC2-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]ethoxy]benzenecarbothioamide
SMILESCc1ccc(CN(C)CCOc2ccccc2C(N)=S)o1
InChIInChI=1S/C16H20N2O2S/c1-12-7-8-13(20-12)11-18(2)9-10-19-15-6-4-3-5-14(15)16(17)21/h3-8H,9-11H2,1-2H3,(H2,17,21)
InChIKeyCMWZRZKYRRITJQ-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.73
Rot. Bonds7

About 2-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]ethoxy]benzenecarbothioamide

2-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]ethoxy]benzenecarbothioamide (PubChem CID 43526313) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 2-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]ethoxy]benzenecarbothioamide
PubChem CID43526313
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name2-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]ethoxy]benzenecarbothioamide
SMILESCc1ccc(CN(C)CCOc2ccccc2C(N)=S)o1
InChIInChI=1S/C16H20N2O2S/c1-12-7-8-13(20-12)11-18(2)9-10-19-15-6-4-3-5-14(15)16(17)21/h3-8H,9-11H2,1-2H3,(H2,17,21)
InChIKeyCMWZRZKYRRITJQ-UHFFFAOYSA-N
XLogP2.73
TPSA51.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzenecarbothioamide
CID 43563443
2-[2-[methyl(2-methylbutyl)amino]ethoxy]benzenecarbothioamide
CID 43295824
4-[methyl-[(5-methylfuran-2-yl)methyl]amino]butanethioamide
CID 43526322
2-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzenecarbothioamide
CID 104552086
3-(2-aminophenoxy)-N-methyl-N-[(5-methylfuran-2-yl)methyl]propanamide
CID 61093438
2-[2-[methyl(oxolan-2-ylmethyl)amino]ethoxy]benzenecarbothioamide
CID 61432572
2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide
CID 20990101
2-(2-carbamothioylphenoxy)-N-(furan-2-ylmethyl)-N-methylacetamide
CID 43527060
2-[2-(2-carbamothioylphenoxy)ethyl-ethylamino]-N,N-dimethylacetamide
CID 61448716
2-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 22683395
2-benzhydryloxy-N-methyl-N-[(5-methylfuran-2-yl)methyl]ethanamine
CID 60501602
2-(3-bromophenoxy)-N-methyl-N-[(5-methylfuran-2-yl)methyl]ethanamine
CID 60646267

Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]ethoxy]benzenecarbothioamide?
The IUPAC name of 2-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]ethoxy]benzenecarbothioamide (CID 43526313) is 2-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]ethoxy]benzenecarbothioamide.
What is the SMILES notation for 2-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]ethoxy]benzenecarbothioamide?
The canonical SMILES for 2-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]ethoxy]benzenecarbothioamide is Cc1ccc(CN(C)CCOc2ccccc2C(N)=S)o1.
What is the InChIKey of 2-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]ethoxy]benzenecarbothioamide?
The InChIKey is CMWZRZKYRRITJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-12-7-8-13(20-12)11-18(2)9-10-19-15-6-4-3-5-14(15)16(17)21/h3-8H,9-11H2,1-2H3,(H2,17,21).
What are the key properties of 2-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]ethoxy]benzenecarbothioamide?
2-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]ethoxy]benzenecarbothioamide has a molecular weight of 304.42 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]ethoxy]benzenecarbothioamide is sourced from PubChem (CID 43526313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).