[2-(furan-2-ylmethylamino)-2-oxoethyl] N-benzyl-N-methyl-N'-phenylcarbamimidothioate

C22H23N3O2S — CID 9458141

IUPAC[2-(furan-2-ylmethylamino)-2-oxoethyl] N-benzyl-N-methyl-N'-phenylcarbamimidothioate
SMILESCN(Cc1ccccc1)/C(=N/c1ccccc1)SCC(=O)NCc1ccco1
InChIInChI=1S/C22H23N3O2S/c1-25(16-18-9-4-2-5-10-18)22(24-19-11-6-3-7-12-19)28-17-21(26)23-15-20-13-8-14-27-20/h2-14H,15-17H2,1H3,(H,23,26)/b24-22-
InChIKeyNMZGQYIEPCTRFD-GYHWCHFESA-N
MW393.51 g/mol
LogP4.45
Rot. Bonds7

About [2-(furan-2-ylmethylamino)-2-oxoethyl] N-benzyl-N-methyl-N'-phenylcarbamimidothioate

[2-(furan-2-ylmethylamino)-2-oxoethyl] N-benzyl-N-methyl-N'-phenylcarbamimidothioate (PubChem CID 9458141) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is [2-(furan-2-ylmethylamino)-2-oxoethyl] N-benzyl-N-methyl-N'-phenylcarbamimidothioate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylamino)-2-oxoethyl] N-benzyl-N-methyl-N'-phenylcarbamimidothioate
PubChem CID9458141
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name[2-(furan-2-ylmethylamino)-2-oxoethyl] N-benzyl-N-methyl-N'-phenylcarbamimidothioate
SMILESCN(Cc1ccccc1)/C(=N/c1ccccc1)SCC(=O)NCc1ccco1
InChIInChI=1S/C22H23N3O2S/c1-25(16-18-9-4-2-5-10-18)22(24-19-11-6-3-7-12-19)28-17-21(26)23-15-20-13-8-14-27-20/h2-14H,15-17H2,1H3,(H,23,26)/b24-22-
InChIKeyNMZGQYIEPCTRFD-GYHWCHFESA-N
XLogP4.45
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[2-(furan-2-ylmethylamino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
CID 9458136
6-N-benzyl-2-N-(furan-2-ylmethyl)-6-N-methylpyridine-2,6-dicarboxamide
CID 109097082
5-N-benzyl-3-N-(furan-2-ylmethyl)-5-N-methylpyridine-3,5-dicarboxamide
CID 109104838
2-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111307329
2-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111299214
[2-(furan-2-ylmethylamino)-2-oxoethyl] carbamimidothioate
CID 60641878
2-[acetyl(benzyl)amino]-N-(furan-2-ylmethyl)propanamide
CID 133148522
3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 110950668
2-[[4,6-bis[[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 3116887
N-benzyl-2-(furan-2-ylmethylamino)acetamide
CID 43084380
2-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-(furan-2-ylmethyl)acetamide
CID 111275303
3-N-benzyl-1-N-(furan-2-ylmethyl)-3-N-methylimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109070118

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] N-benzyl-N-methyl-N'-phenylcarbamimidothioate?
The IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] N-benzyl-N-methyl-N'-phenylcarbamimidothioate (CID 9458141) is [2-(furan-2-ylmethylamino)-2-oxoethyl] N-benzyl-N-methyl-N'-phenylcarbamimidothioate.
What is the SMILES notation for [2-(furan-2-ylmethylamino)-2-oxoethyl] N-benzyl-N-methyl-N'-phenylcarbamimidothioate?
The canonical SMILES for [2-(furan-2-ylmethylamino)-2-oxoethyl] N-benzyl-N-methyl-N'-phenylcarbamimidothioate is CN(Cc1ccccc1)/C(=N/c1ccccc1)SCC(=O)NCc1ccco1.
What is the InChIKey of [2-(furan-2-ylmethylamino)-2-oxoethyl] N-benzyl-N-methyl-N'-phenylcarbamimidothioate?
The InChIKey is NMZGQYIEPCTRFD-GYHWCHFESA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-25(16-18-9-4-2-5-10-18)22(24-19-11-6-3-7-12-19)28-17-21(26)23-15-20-13-8-14-27-20/h2-14H,15-17H2,1H3,(H,23,26)/b24-22-.
What are the key properties of [2-(furan-2-ylmethylamino)-2-oxoethyl] N-benzyl-N-methyl-N'-phenylcarbamimidothioate?
[2-(furan-2-ylmethylamino)-2-oxoethyl] N-benzyl-N-methyl-N'-phenylcarbamimidothioate has a molecular weight of 393.51 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylamino)-2-oxoethyl] N-benzyl-N-methyl-N'-phenylcarbamimidothioate is sourced from PubChem (CID 9458141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).